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| CAS No.: | 159634-47-6 |
|---|---|
| Name: | Ibutamoren |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C27H36N4O5S |
| Molecular Weight: | 528.673 |
| Synonyms: | L 163191;Propanamide,2-amino-N-[2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4'-piperidin]-1'-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]-2-methyl-,(R)-;UNII-GJ0EGN38UL;Ibutamoren [INN];1'-(2-Methylalanyl-O-benzyl-D-seryl)-1-(methylsulfonyl)-1,2-dihydrospiro[indole-3,4'-piperidine];Propanamide, 2-amino-N-((1R)-2-(1,2-dihydro-1-(methylsulfonyl)spiro(3H-indole-3,4'-piperidin)-1'-yl)-2-oxo-1-((phenylmethoxy)methyl)ethyl)-2-methyl-; |
| Density: | 1.32 g/cm3 |
| PSA: | 130.42000 |
| LogP: | 3.94020 |
- 483366-12-7(2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine
- 173606-50-3BOC-10-AMINODECANOIC ACID
- 361456-36-2METHYL (R)-(+)-ISOCYANATO-3-PHENYLPROPI&
- 5156-58-1N-(1-Benzyl-4-pipperidinyl)-N-phenylpropanamide HCl
- 81281-59-67-Benzylideneaminotheophylline
- 50288-62-5threo-Phenyl-2-piperidyl acetamide
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 47087-37-6Z-D-Glu-OMe
- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 211914-50-0N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-(2-pyridinyl)-beta-alanine ethyl ester hydrochloride
- 159634-87-4
N-[(R)-[(1,2-Dihydro-1-methanesulfonylspiro[3H-indole-3,4'-piperidin]-1'-yl)carbonyl]-2-(phenylmethyloxy)ethyl]-2-[(1,1-dimethyl-ethoxy)carbonyl]amino-2-methyl-propanamide
- 159634-47-6
Ibutamoren
| Conditions | Yield |
|---|---|
| With methanesulfonic acid In ethanol at 35 - 40℃; Yield given; |
- 498-94-2
isonipecotic acid
- 159634-47-6
Ibutamoren
| Conditions | Yield |
|---|---|
| Multi-step reaction with 11 steps 1: 97 percent / K2CO3 / H2O / 58 h / 22 °C 2: (COCl)2 / toluene; dimethylformamide / 16 h / 18 °C 3: 94 percent / H2, DIEA, thioanisole / Pd/C / toluene / 22 h / 20 °C / 2068.6 Torr 4: 99 percent / TFA / CH2Cl2 / 17 h / 35 °C 5: NaBH4 / toluene / 0.5 h / -2 °C 6: DIEA / tetrahydrofuran / 2 h / 5 - 8 °C 7: 93 percent / H2 / Pd-C / ethanol / 5 h / 65 °C / 2068.6 Torr 8: DCC, HOBt / H2O; various solvent(s) / 5 h / Ambient temperature 9: MsOH / ethanol / 7.5 h / 35 - 40 °C 10: DCC, HOBt / various solvent(s) / 2 h / Ambient temperature 11: MsOH / ethanol / 35 - 40 °C View Scheme |
- 47173-80-8
N-Boc-D-serine(Bzl)-OH
- 159634-47-6
Ibutamoren
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: DCC, HOBt / H2O; various solvent(s) / 5 h / Ambient temperature 2: MsOH / ethanol / 7.5 h / 35 - 40 °C 3: DCC, HOBt / various solvent(s) / 2 h / Ambient temperature 4: MsOH / ethanol / 35 - 40 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: 74 percent / NaOt-Am / dimethylformamide / 1 h / -10 °C 2: DCC, HOBt / H2O; various solvent(s) / 5 h / Ambient temperature 3: MsOH / ethanol / 7.5 h / 35 - 40 °C 4: DCC, HOBt / various solvent(s) / 2 h / Ambient temperature 5: MsOH / ethanol / 35 - 40 °C View Scheme |
- 10314-98-4
1-benzyloxycarbonylpiperidine-4-carboxylic acid
- 159634-47-6
Ibutamoren
| Conditions | Yield |
|---|---|
| Multi-step reaction with 10 steps 1: (COCl)2 / toluene; dimethylformamide / 16 h / 18 °C 2: 94 percent / H2, DIEA, thioanisole / Pd/C / toluene / 22 h / 20 °C / 2068.6 Torr 3: 99 percent / TFA / CH2Cl2 / 17 h / 35 °C 4: NaBH4 / toluene / 0.5 h / -2 °C 5: DIEA / tetrahydrofuran / 2 h / 5 - 8 °C 6: 93 percent / H2 / Pd-C / ethanol / 5 h / 65 °C / 2068.6 Torr 7: DCC, HOBt / H2O; various solvent(s) / 5 h / Ambient temperature 8: MsOH / ethanol / 7.5 h / 35 - 40 °C 9: DCC, HOBt / various solvent(s) / 2 h / Ambient temperature 10: MsOH / ethanol / 35 - 40 °C View Scheme |
- 138163-08-3
N-(benzyloxycarbonyl)piperidine-4-carboxaldehyde
- 159634-47-6
Ibutamoren
| Conditions | Yield |
|---|---|
| Multi-step reaction with 8 steps 1: 99 percent / TFA / CH2Cl2 / 17 h / 35 °C 2: NaBH4 / toluene / 0.5 h / -2 °C 3: DIEA / tetrahydrofuran / 2 h / 5 - 8 °C 4: 93 percent / H2 / Pd-C / ethanol / 5 h / 65 °C / 2068.6 Torr 5: DCC, HOBt / H2O; various solvent(s) / 5 h / Ambient temperature 6: MsOH / ethanol / 7.5 h / 35 - 40 °C 7: DCC, HOBt / various solvent(s) / 2 h / Ambient temperature 8: MsOH / ethanol / 35 - 40 °C View Scheme |
- 10314-99-5
benzyl 4-(chlorocarbonyl)piperidine-1-carboxylate
- 159634-47-6
Ibutamoren
| Conditions | Yield |
|---|---|
| Multi-step reaction with 9 steps 1: 94 percent / H2, DIEA, thioanisole / Pd/C / toluene / 22 h / 20 °C / 2068.6 Torr 2: 99 percent / TFA / CH2Cl2 / 17 h / 35 °C 3: NaBH4 / toluene / 0.5 h / -2 °C 4: DIEA / tetrahydrofuran / 2 h / 5 - 8 °C 5: 93 percent / H2 / Pd-C / ethanol / 5 h / 65 °C / 2068.6 Torr 6: DCC, HOBt / H2O; various solvent(s) / 5 h / Ambient temperature 7: MsOH / ethanol / 7.5 h / 35 - 40 °C 8: DCC, HOBt / various solvent(s) / 2 h / Ambient temperature 9: MsOH / ethanol / 35 - 40 °C View Scheme |
- 100-63-0
phenylhydrazine
- 159634-47-6
Ibutamoren
| Conditions | Yield |
|---|---|
| Multi-step reaction with 8 steps 1: 99 percent / TFA / CH2Cl2 / 17 h / 35 °C 2: NaBH4 / toluene / 0.5 h / -2 °C 3: DIEA / tetrahydrofuran / 2 h / 5 - 8 °C 4: 93 percent / H2 / Pd-C / ethanol / 5 h / 65 °C / 2068.6 Torr 5: DCC, HOBt / H2O; various solvent(s) / 5 h / Ambient temperature 6: MsOH / ethanol / 7.5 h / 35 - 40 °C 7: DCC, HOBt / various solvent(s) / 2 h / Ambient temperature 8: MsOH / ethanol / 35 - 40 °C View Scheme |
- 178261-41-1
1-(methylsulfonyl)spiro[indoline-3,4’-piperidine]
- 159634-47-6
Ibutamoren
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: DCC, HOBt / H2O; various solvent(s) / 5 h / Ambient temperature 2: MsOH / ethanol / 7.5 h / 35 - 40 °C 3: DCC, HOBt / various solvent(s) / 2 h / Ambient temperature 4: MsOH / ethanol / 35 - 40 °C View Scheme |
- 184289-85-8
benzyl spiro[indole-3,4'-piperidine]-1'-carboxylate
- 159634-47-6
Ibutamoren
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1: NaBH4 / toluene / 0.5 h / -2 °C 2: DIEA / tetrahydrofuran / 2 h / 5 - 8 °C 3: 93 percent / H2 / Pd-C / ethanol / 5 h / 65 °C / 2068.6 Torr 4: DCC, HOBt / H2O; various solvent(s) / 5 h / Ambient temperature 5: MsOH / ethanol / 7.5 h / 35 - 40 °C 6: DCC, HOBt / various solvent(s) / 2 h / Ambient temperature 7: MsOH / ethanol / 35 - 40 °C View Scheme |
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Specification
The Ibutamoren, with the CAS registry number 159634-47-6, is also known as Propanamide, 2-amino-N-((1R)-2-(1,2-dihydro-1-(methylsulfonyl)spiro(3H-indole-3,4'-piperidin)-1'-yl)-2-oxo-1-((phenylmethoxy)methyl)ethyl)-2-methyl-. This chemical's molecular formula is C27H36N4O5S and molecular weight is 528.67. What's more, its systematic name is 2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide.
Physical properties of Ibutamoren are: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.45; (4)ACD/LogD (pH 7.4): 3.1; (5)ACD/BCF (pH 5.5): 2.34; (6)ACD/BCF (pH 7.4): 106.17; (7)ACD/KOC (pH 5.5): 16.37; (8)ACD/KOC (pH 7.4): 742.47; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 98.85 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 142.65 cm3; (15)Molar Volume: 400 cm3; (16)Polarizability: 56.55×10-24cm3; (17)Surface Tension: 63.4 dyne/cm; (18)Density: 1.32 g/cm3.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C(=O)NC(COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C)N
(2)Isomeric SMILES: CC(C)(C(=O)N[C@H](COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C)N
(3)InChI: InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1
(4)InChIKey: UMUPQWIGCOZEOY-JOCHJYFZSA-N