benzyl 3-phenyl-L-alaninate
- Iupac Name：benzyl (2S)-2-amino-3-phenylpropanoate
- CAS No.: 962-39-0
- Molecular Weight：255.31168
- Modify Date.: 2022-11-29 06:07
1. Names and Identifiers
- 1.1 Name
- benzyl 3-phenyl-L-alaninate
- 1.2 Synonyms
(S)-2-Amino-3-phenylpropionic acid benzyl ester (S)-Benzyl 2-amino-3-phenylpropanoate (S)-Phenylalanine benzyl ester 1738-78-9 (4-Toulenesulfonate) Alanine, phenyl-, benzyl ester Alanine, phenyl-, benzyl ester, L- benzyl 3-phenyl-L-alaninate Benzyl L-phenylalaninate Benzyl phenylalaninate Einecs 213-511-0 L-Phenylalanine benzyl L-Phenylalanine benzyl ester L-Phenylalanine, phenylmethyl ester Phenylalanine benzyl Phenylalanine benzyl ester phenylalanine O-benzyl ester
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- 1.3 CAS No.
- 962-39-0
- 1.4 CID
- 736312
- 1.5 EINECS(EC#)
- 213-511-0
- 1.6 Molecular Formula
- C16H17NO2 (isomer)
- 1.7 Inchi
- InChI=1S/C16H17NO2/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14/h1-10,15H,11-12,17H2/t15-/m0/s1
- 1.8 InChIkey
- FPRSPUHXEPWUBZ-HNNXBMFYSA-N
- 1.9 Canonical Smiles
- C1=CC=C(C=C1)CC(C(=O)OCC2=CC=CC=C2)N
- 1.10 Isomers Smiles
- C1=CC=C(C=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)N
2. Properties
- 2.1 Density
- 1.142
- 2.1 Boiling point
- 382.8°Cat760mmHg
- 2.1 Refractive index
- 1.584
- 2.1 Flash Point
- 220.3°C
- 2.1 PSA
- 52.32000
- 2.1 logP
- 3.00010
- 2.1 pKa
- 7.03±0.33(Predicted)
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Other Information
- 4.0 Mesh Entry Terms
- phenylalanine O-benzyl ester
5. Computational chemical data
- Molecular Weight: 255.31168g/mol
- Molecular Formula: C16H17NO2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 255.125928785
- Monoisotopic Mass: 255.125928785
- Complexity: 268
- Rotatable Bond Count: 6
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 52.3
- Heavy Atom Count: 19
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADCjhmAYwCIBABACIAiDSCAACAAAgAAAIiIGACIgKJjKAsRmDMAAk0AEIqAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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