(2S)-2-amino-4-phenylbutanoic acid

• ChemBase ID: 69922
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)([C@@H](N)CCc1ccccc1)O
• Canonical SMILES: N[C@H](C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
• InChIKey: JTTHKOPSMAVJFE-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-phenylbutanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-phenylbutanoic acid
• Synonyms: (S)-2-Amino-4-phenylbutyric acid; H-Homophe-OH; L-Homophenylalanine; L-Homophenylalanine; (S)-Homophenylalanine; L-γ-Phenylbutyrine; L-2-Amino-4-phenylbutyric Acid; L-Benzylalanine; (αS)-α-Aminobenzenebutanoic Acid; (2S)-2-Amino-4-phenylbutanoic Acid; L-同苯基丙氨酸

Database IDs

• CAS Number: 943-73-7
• EC Number: 213-403-3
• MDL Number: MFCD00002619
• PubChem SID: 162035647
• PubChem CID: 2724505

CALCULATED PROPERTIES

• Acid pKa: 2.5506964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74004483
• LogD (pH = 7.4): -0.7427322
• Log P: -0.7398533
• Molar Refractivity: 49.7173 cm^3
• Polarizability: 19.728127 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dilute Aqueous Acid
• Apperance: White to Off-White Solid
• Melting Point: >260°C (dec.); >300°C
• Optical Rotation: +45 (c=1 in 3N HCl)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - H600500

Antitumor agent.

REFERENCES

• Brunner, Henri., et al.: Eur. J. Med. Chem., 25, 35 (1990)