(2S)-2-[(3-methylphenyl)formamido]propanoic acid

• ChemBase ID: 280480
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(N[C@H](C(=O)O)C)c1cc(ccc1)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C11H13NO3/c1-7-4-3-5-9(6-7)10(13)12-8(2)11(14)15/h3-6,8H,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1
• InChIKey: KPDBSQWRBLPDJF-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3-methylphenyl)formamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(3-methylphenyl)formamido]propanoic acid
• Synonyms: (2S)-2-[(3-methylbenzoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD08485428
• PubChem SID: 180666011
• PubChem CID: 2497479

CALCULATED PROPERTIES

• Acid pKa: 3.7941093
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.100165695
• LogD (pH = 7.4): -1.6573521
• Log P: 1.6077311
• Molar Refractivity: 55.6528 cm^3
• Polarizability: 20.99115 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.462

Product Information

• Purity: 95%