2-{[(4-methylphenyl)carbamoyl]amino}propanoic acid

• ChemBase ID: 279722
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(=O)(NC(C(=O)O)C)Nc1ccc(cc1)C
• Canonical SMILES: CC(C(=O)O)NC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C11H14N2O3/c1-7-3-5-9(6-4-7)13-11(16)12-8(2)10(14)15/h3-6,8H,1-2H3,(H,14,15)(H2,12,13,16)
• InChIKey: VNMHKGDEXLJPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methylphenyl)carbamoyl]amino}propanoic acid
• IUPAC Traditional name: 2-{[(4-methylphenyl)carbamoyl]amino}propanoic acid
• Synonyms: (2R)-2-({[(4-methylphenyl)amino]carbonyl}amino)propanoic acid

Database IDs

• MDL Number: MFCD12169864
• PubChem SID: 164335632
• PubChem CID: 4239448

CALCULATED PROPERTIES

• Acid pKa: 3.704297
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.13339968
• LogD (pH = 7.4): -1.6424816
• Log P: 1.6612556
• Molar Refractivity: 60.1141 cm^3
• Polarizability: 22.342854 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.601

Product Information

• Purity: 95%