(2S)-2-amino-3-(4-methylphenyl)propanoic acid

• ChemBase ID: 77357
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: O=C([C@@H](N)Cc1ccc(cc1)C)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C10H13NO2/c1-7-2-4-8(5-3-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
• InChIKey: DQLHSFUMICQIMB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-methylphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(4-methylphenyl)propanoic acid
• Synonyms: 4-Methyl-D-phenylalanine; H-Phe(4-Me)-OH; 4-Methyl-L-phenylalanine; L-4-METHYLPHENYLALANINE; 4-甲基-L-苯丙氨酸

Database IDs

• CAS Number: 49759-61-7; 1991-87-3
• MDL Number: MFCD00152137; MFCD00038575
• PubChem SID: 162042230
• PubChem CID: 151513

CALCULATED PROPERTIES

• Acid pKa: 2.5790038
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6710566
• LogD (pH = 7.4): -0.674101
• Log P: -0.67085713
• Molar Refractivity: 50.1575 cm^3
• Polarizability: 19.650707 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%