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

• ChemBase ID: 253131
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(=O)(NCC(=O)O)NCc1ccc(cc1)C
• Canonical SMILES: O=C(NCC(=O)O)NCc1ccc(cc1)C
• InChI: InChI=1S/C11H14N2O3/c1-8-2-4-9(5-3-8)6-12-11(16)13-7-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)(H2,12,13,16)
• InChIKey: DVIGRUODSYLGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691370
• PubChem SID: 164309041
• PubChem CID: 16227635

CALCULATED PROPERTIES

• Acid pKa: 3.938998
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7687338
• LogD (pH = 7.4): -2.3936112
• Log P: 0.7993961
• Molar Refractivity: 58.6744 cm^3
• Polarizability: 22.352373 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.583

Product Information

• Purity: 95%