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Benzenepropanoic acid, b-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-
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Name

Benzenepropanoic acid, b-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-

 EINECS N/A
CAS No. 180181-93-5 Density 1.275 g/cm3
PSA 75.63000 LogP 5.13200
Solubility N/A Melting Point N/A
Formula C24H21NO4 Boiling Point 617 °C at 760 mmHg
Molecular Weight 387.435 Flash Point 326.9 °C
Transport Information N/A Appearance N/A
Safety 61 Risk Codes 50
Molecular Structure Molecular Structure of 180181-93-5 (3-N-FMOC-3-PHENYLPROPIONIC ACID) Hazard Symbols N
Synonyms

3-(9 h-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-propionic acid;Fmoc-3-amino-3-phenylpropionic acid;

Article Data 6

Benzenepropanoic acid, b-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]- Synthetic route

28920-43-6

(fluorenylmethoxy)carbonyl chloride

3646-50-2

3-Amino-3-phenylpropionic acid

180181-93-5

(±)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylpropanoic acid

Conditions
ConditionsYield
With sodium hydrogencarbonate In 1,4-dioxane; water at 0 - 20℃; for 25h;100%
With sodium hydroxide In 1,4-dioxane at 20℃; for 4h;77%
With N-ethyl-N,N-diisopropylamine

(±)-(9H-fluoren-9-yl)methyl 5-oxo-3-phenylisoxazolidine-2-carboxylate

180181-93-5

(±)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylpropanoic acid

Conditions
ConditionsYield
With acetic acid; zinc In tetrahydrofuran; water at 40℃; for 4h; Inert atmosphere; chemoselective reaction;95%
3646-50-2

3-Amino-3-phenylpropionic acid

82911-69-1

N-(9H-fluoren-2-ylmethoxycarbonyloxy)succinimide

180181-93-5

(±)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylpropanoic acid

Conditions
ConditionsYield
With sodium hydrogencarbonate In water; acetone at 0℃; for 3h;
100-52-7

benzaldehyde

190656-01-0

N-(9-fluorenylmethoxycarbonyloxy)hydroxylamine

180181-93-5

(±)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylpropanoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sodium 2,2-dimethyl-4-oxo-4H-1,3-dioxin-6-olate / ethyl acetate / 4 h / 40 °C / Inert atmosphere
2: acetic acid; zinc / tetrahydrofuran; water / 4 h / 40 °C / Inert atmosphere
View Scheme
29022-11-5

N-(fluoren-9-ylmethoxycarbonyl)glycine

18856-63-8

(4-ethylphenyl)isothiocyanate

180181-93-5

(±)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylpropanoic acid

2-{2-[(Z)-4-Ethyl-phenylimino]-6-oxo-4-phenyl-tetrahydro-pyrimidin-1-yl}-acetamide

Conditions
ConditionsYield
Multistep reaction;95%
76-05-1

trifluoroacetic acid

207908-96-1

4-[5-(4-aminobutyl)thien-2-yl]butylamine

180181-93-5

(±)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylpropanoic acid

trityl chloride resin

trityl chloride resin

[3-(4-[5-(4-ammoniobutyl)-2-thienyl]butylamino)-3-oxo-1-phenylpropyl]ammonium ditrifluoroacetate

Conditions
ConditionsYield
Multistep reaction.;73%
31575-35-6

2-fluoropyrimidine

180181-93-5

(±)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylpropanoic acid

852632-28-1

C13H14N4O

Conditions
ConditionsYield
Stage #1: (±)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylpropanoic acid With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine solid phase reaction;
Stage #2: With piperidine In N,N-dimethyl-formamide solid phase reaction;
Stage #3: 2-fluoropyrimidine Further stages;		23%
123622-48-0

5-(9H-fluoren-9-ylmethoxycarbonyl)aminopentanoic acid

250280-31-0

5-(9H-fluoren-9-ylmethoxy)-1,3,4-oxadiazol-2(3H)-one

N,N'-bis-Boc-1-guanylpyrazole

180181-93-5

(±)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylpropanoic acid

C16H24N6O4

Conditions
ConditionsYield
Multistep reaction.;22 mg
185116-42-1

3-(9-fluorenylmethyloxycarbonyl)aminobenzoic acid

250280-31-0

5-(9H-fluoren-9-ylmethoxy)-1,3,4-oxadiazol-2(3H)-one

N,N'-bis-Boc-1-guanylpyrazole

180181-93-5

(±)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylpropanoic acid

C18H20N6O4

Conditions
ConditionsYield
Multistep reaction.;6 mg
250280-31-0

5-(9H-fluoren-9-ylmethoxy)-1,3,4-oxadiazol-2(3H)-one

287959-61-9

5-[N-(4-methylpyridin-2-yl)amino]pentanoic acid

180181-93-5

(±)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylpropanoic acid

3-{N-[N'-(5-(4-methylpyridin-2-ylamino)pentanoyl)hydrazino]carbonyl}amino-3-phenylpropionic acid

Conditions
ConditionsYield
Multistep reaction.;17 mg

Benzenepropanoic acid, b-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]- Specification

The CAS register number of Benzenepropanoic acid, b-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]- is 180181-93-5. It also can be called as Fmoc-3-amino-3-phenylpropionic acid and the systematic name about this chemical is 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-phenylpropanoic acid. The molecular formula about this chemical is C24H21NO4 and the molecular weight is 387.43.

Physical properties about Benzenepropanoic acid, b-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]- are: (1)ACD/LogP: 5.16; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.75; (4)ACD/LogD (pH 7.4): 1.99; (5)ACD/BCF (pH 5.5): 189.73; (6)ACD/BCF (pH 7.4): 3.34; (7)ACD/KOC (pH 5.5): 590.14; (8)ACD/KOC (pH 7.4): 10.4; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 108.44 cm3; (15)Molar Volume: 303.7 cm3; (16)Polarizability: 42.99x10-24cm3; (17)Surface Tension: 57.2 dyne/cm; (18)Density: 1.275 g/cm3; (19)Flash Point: 326.9 °C; (20)Enthalpy of Vaporization: 96.2 kJ/mol; (21)Boiling Point: 617 °C at 760 mmHg; (22)Vapour Pressure: 4.43E-16 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC(c1ccccc1)NC(=O)OCC4c2ccccc2c3c4cccc3
(2)InChI: InChI=1/C24H21NO4/c26-23(27)14-22(16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)
(3)InChIKey: PTSLRPMRTOVHAB-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C24H21NO4/c26-23(27)14-22(16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)
(5)Std. InChIKey: PTSLRPMRTOVHAB-UHFFFAOYSA-N

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