3-(carbamoylamino)-3-(4-methylphenyl)propanoic acid

• ChemBase ID: 252971
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(=O)(NC(CC(=O)O)c1ccc(cc1)C)N
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)C)NC(=O)N
• InChI: InChI=1S/C11H14N2O3/c1-7-2-4-8(5-3-7)9(6-10(14)15)13-11(12)16/h2-5,9H,6H2,1H3,(H,14,15)(H3,12,13,16)
• InChIKey: VFFVTGQZUDNHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamoylamino)-3-(4-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-(carbamoylamino)-3-(4-methylphenyl)propanoic acid
• Synonyms: 3-[(aminocarbonyl)amino]-3-(4-methylphenyl)propanoic acid

Database IDs

• MDL Number: MFCD08691263
• PubChem SID: 164308881
• PubChem CID: 16227540

CALCULATED PROPERTIES

• Acid pKa: 4.4839425
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.18218534
• LogD (pH = 7.4): -1.9494207
• Log P: 0.8724998
• Molar Refractivity: 58.1473 cm^3
• Polarizability: 22.351841 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.848

Product Information

• Purity: 95%