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

• ChemBase ID: 77355
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: O=C([C@H](N)Cc1cc(ccc1)C)O
• Canonical SMILES: OC(=O)[C@@H](Cc1cccc(c1)C)N
• InChI: InChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m1/s1
• InChIKey: JZRBSTONIYRNRI-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 114926-37-3; 114926-39-5
• MDL Number: MFCD01860871; MFCD00044972
• PubChem SID: 162042228
• PubChem CID: 6993650

CALCULATED PROPERTIES

• Acid pKa: 2.5799816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.67102534
• LogD (pH = 7.4): -0.6741862
• Log P: -0.6708284
• Molar Refractivity: 50.1575 cm^3
• Polarizability: 19.650732 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%