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CAS No.: | 82717-96-2 |
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Name: | N-[(S)-(+)-1-(Ethoxycarbonyl)-3-phenylpropyl]-L-alanine |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C15H21NO4 |
Molecular Weight: | 279.336 |
Synonyms: | Benzenebutanoicacid, a-[(1-carboxyethyl)amino]-,monoethyl ester, [S-(R*,R*)]-;Benzenebutanoic acid, a-[[(1S)-1-carboxyethyl]amino]-,monoethyl ester, (aS)- (9CI);N-[(S)-1-Ethoxycarbonyl-3-phenylpropyl]-L-alanine;N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine;N-(1-(S)-(Ethoxycarbonyl)-3-phenylpropyl)-L-alanine(ECPPA); |
EINECS: | 1308068-626-2 |
Density: | 1.137 g/cm3 |
Melting Point: | 150-152 °C(lit.) |
Boiling Point: | 441.2 °C at 760 mmHg |
Flash Point: | 220.6 °C |
Solubility: | 100mg/L at 25℃ |
Appearance: | White crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 37/39-26-36 |
PSA: | 75.63000 |
LogP: | 2.00450 |
(1'S,2S)-2-(1'-Methyl-2'-oxo-2'-phenylmethoxy-ethylamino)-4-oxo-4-phenyl-buttersaeure-ethylester
[1(S)-(ethoxycarbonyl)-3-phenylpropyl]-(S)-alanine
Conditions | Yield |
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With hydrogenchloride; palladium 10% on activated carbon; hydrogen; N,N-diphenylthiourea In 1,4-dioxane; isopropyl alcohol under 2250.23 Torr; Reagent/catalyst; Solvent; Autoclave; | 96% |
With sulfuric acid; hydrogen; palladium on activated charcoal In acetic acid at 25 - 30℃; under 760 Torr; | 91% |
With methanesulfonic acid; hydrogen; palladium on activated charcoal In isopropyl alcohol at 20 - 215℃; for 10h; |
Benzyl (2S)-2-amino>propionate Hydrogenmaleate
[1(S)-(ethoxycarbonyl)-3-phenylpropyl]-(S)-alanine
Conditions | Yield |
---|---|
With hydrogen; palladium In ethanol under 760 Torr; for 3h; Ambient temperature; | 96% |
N-<(S)-1-(ethoxycarbonyl)-3-phenylpropyl>-L-alanine tert-butylester
[1(S)-(ethoxycarbonyl)-3-phenylpropyl]-(S)-alanine
Conditions | Yield |
---|---|
With trifluoroacetic acid for 2h; Ambient temperature; | 90% |
With trifluoroacetic acid |
Benzyl (2S)-2-amino>propionate
[1(S)-(ethoxycarbonyl)-3-phenylpropyl]-(S)-alanine
Conditions | Yield |
---|---|
With hydrogen; palladium on activated charcoal In ethanol under 760 Torr; Ambient temperature; | |
Multi-step reaction with 2 steps 1: ethyl acetate; diisopropyl ether 2: 96 percent / H2 / Pd / ethanol / 3 h / 760 Torr / Ambient temperature View Scheme |
ethyl 2-amino-4-phenyl-(2S)-butyrate
(S)-2-(trifluoromethanesulphonyloxy)propionic acid benzyl ester
A
[1(S)-(ethoxycarbonyl)-3-phenylpropyl]-(S)-alanine
B
(2R)-2-amino>propionic acid
Conditions | Yield |
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With formic acid; tributyl-amine; palladium on activated charcoal 1.) CH2Cl2, -20 deg C, 2 h, 2.) methanol, 2 h; Yield given. Multistep reaction; |
(R)-ethyl 2-bromo-4-phenylbutyrate
[1(S)-(ethoxycarbonyl)-3-phenylpropyl]-(S)-alanine
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: H2O; nitromethane / 72 h / 50 °C / examined various solvent-base systems 2: 90 percent / CF3COOH / 2 h / Ambient temperature View Scheme |
N-carbamyl (R)-2-amino-4-phenylbutyric acid
[1(S)-(ethoxycarbonyl)-3-phenylpropyl]-(S)-alanine
Conditions | Yield |
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Multi-step reaction with 4 steps 1: 1.) NaNO2, 2N H2SO4; 2.) KBr, NaNO2, 3N H2SO4 / 1.) 50percent CH3COOH, r.t., 24 h; 2.) 50percent CH3COOH, 0-5 deg C, 1 h 2: 95 percent / SOCl2 / 24 h / Ambient temperature 3: H2O; nitromethane / 72 h / 50 °C / examined various solvent-base systems 4: 90 percent / CF3COOH / 2 h / Ambient temperature View Scheme |
ethyl (E)-4-oxo-4-phenyl-2-butenoate
[1(S)-(ethoxycarbonyl)-3-phenylpropyl]-(S)-alanine
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 77 percent / N(C2H5)3 / ethanol / Ambient temperature 2: 91 percent / H2, cc.H2SO4 / Pd/C / acetic acid / 25 - 30 °C / 760 Torr View Scheme |
ethyl 2-hydroxy-4-phenylbutanoate
[1(S)-(ethoxycarbonyl)-3-phenylpropyl]-(S)-alanine
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 84 percent / pyridine / CH2Cl2 / 0 °C 2: N(C2H5)3 / CH2Cl2 / Ambient temperature 3: H2 / Pd/C / ethanol / 760 Torr / Ambient temperature View Scheme |
(R)-2-hydroxy4-phenylbutanoic acid
[1(S)-(ethoxycarbonyl)-3-phenylpropyl]-(S)-alanine
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: HCl 2: pyridine / CH2Cl2 / Ambient temperature 3: N(C2H5)3 / CH2Cl2 / Ambient temperature 4: H2 / Pd/C / ethanol / 760 Torr / Ambient temperature View Scheme |
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The IUPAC name of N-[(S)-(+)-1-(Ethoxycarbonyl)-3-phenylpropyl]-L-alanine is (2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoate. With the CAS registry number 82717-96-2, it is also named as Benzenebutanoic acid, alpha-((1-carboxyethyl)amino)-, monoethyl ester, (S-(theta,theta))-. The product's categories are miscellaneous; various intermediates; amino acids 13C, 2H, 15N; amino acids & derivatives; aromatics; chiral reagents; intermediates; intermediates & fine chemicals; metabolites & impurities; pharmaceuticals; alanine derivatives; peptide synthesis; unnatural amino acid derivatives. It is white crystalline powder which is an intermediate in the synthesis of Ramipril. It is also used as Moexipril intermediate. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of N-[(S)-(+)-1-(Ethoxycarbonyl)-3-phenylpropyl]-L-alanine can be summarized as: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.5; (4)ACD/LogD (pH 7.4): -0.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.28; (8)ACD/KOC (pH 7.4): 1.13; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.523; (13)Molar Refractivity: 75.08 cm3; (14)Molar Volume: 245.4 cm3; (15)Polarizability: 29.76×10-24 cm3; (16)Surface Tension: 43.8 dyne/cm; (17)Enthalpy of Vaporization: 73.61 kJ/mol; (18)Vapour Pressure: 1.46E-08 mmHg at 25°C; (19)Rotatable Bond Count: 8; (20)Exact Mass: 279.147058; (21)MonoIsotopic Mass: 279.147058; (22)Topological Polar Surface Area: 83; (23)Heavy Atom Count: 20; (24)Complexity: 308.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)[C@@H](N[C@H](C(=O)OCC)CCc1ccccc1)C
2. InChI:InChI=1/C15H21NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1