2-[(benzylcarbamoyl)amino]acetic acid

• ChemBase ID: 252045
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(NCC(=O)O)NCc1ccccc1
• Canonical SMILES: O=C(NCC(=O)O)NCc1ccccc1
• InChI: InChI=1S/C10H12N2O3/c13-9(14)7-12-10(15)11-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)(H2,11,12,15)
• InChIKey: LMIKEWSJMTUEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzylcarbamoyl)amino]acetic acid
• IUPAC Traditional name: [(benzylcarbamoyl)amino]acetic acid
• Synonyms: {[(benzylamino)carbonyl]amino}acetic acid

Database IDs

• CAS Number: 34582-41-7
• MDL Number: MFCD07850234
• PubChem SID: 164307955
• PubChem CID: 9115257

CALCULATED PROPERTIES

• Acid pKa: 3.905639
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.314286
• LogD (pH = 7.4): -2.9246943
• Log P: 0.28597468
• Molar Refractivity: 53.6332 cm^3
• Polarizability: 20.596554 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.084

Product Information

• Purity: 95%