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

• ChemBase ID: 2410
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: Cc1cccc(C[C@H](N)C(=O)O)c1
• 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-/m0/s1
• InChIKey: JZRBSTONIYRNRI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 114926-39-5; 114926-37-3
• MDL Number: MFCD01860871; MFCD00044972
• PubChem SID: 46505706; 160965861
• PubChem CID: 2761494

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -1.27
• LOG S: -1.95
• Solubility (Water): 1.99e+00 g/l

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%; 98%

DETAILS

DrugBank - DB02685

Drug information: experimental