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

• ChemBase ID: 77354
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: O=C([C@@H](N)Cc1c(cccc1)C)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1C)N
• InChI: InChI=1S/C10H13NO2/c1-7-4-2-3-5-8(7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
• InChIKey: NHBKDLSKDKUGSB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80126-54-1; 80126-53-0
• MDL Number: MFCD01860870; MFCD00044971
• PubChem SID: 162042227
• PubChem CID: 2761493

CALCULATED PROPERTIES

• Acid pKa: 2.5818954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.67103803
• LogD (pH = 7.4): -0.6741382
• Log P: -0.6708381
• Molar Refractivity: 50.1575 cm^3
• Polarizability: 19.650871 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: 97%; 98%