2-{[(3-methylphenyl)carbamoyl]amino}acetic acid

• ChemBase ID: 256717
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(Nc1cc(ccc1)C)NCC(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1)C)NCC(=O)O
• InChI: InChI=1S/C10H12N2O3/c1-7-3-2-4-8(5-7)12-10(15)11-6-9(13)14/h2-5H,6H2,1H3,(H,13,14)(H2,11,12,15)
• InChIKey: VZOMJJJMNAGVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-methylphenyl)carbamoyl]amino}acetic acid
• IUPAC Traditional name: {[(3-methylphenyl)carbamoyl]amino}acetic acid
• Synonyms: ({[(3-methylphenyl)amino]carbonyl}amino)acetic acid

Database IDs

• MDL Number: MFCD08444862
• PubChem SID: 164312627
• PubChem CID: 14996960

CALCULATED PROPERTIES

• Acid pKa: 3.8956661
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.51738137
• LogD (pH = 7.4): -2.1233337
• Log P: 1.0924914
• Molar Refractivity: 55.6202 cm^3
• Polarizability: 20.513903 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.292

Product Information

• Purity: 95%