3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid

• ChemBase ID: 233309
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: C(CC(=O)O)(c1c(Cl)cccc1)NC(=O)N
• Canonical SMILES: OC(=O)CC(c1ccccc1Cl)NC(=O)N
• InChI: InChI=1S/C10H11ClN2O3/c11-7-4-2-1-3-6(7)8(5-9(14)15)13-10(12)16/h1-4,8H,5H2,(H,14,15)(H3,12,13,16)
• InChIKey: SSFXPTPGKHWHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid
• IUPAC Traditional name: 3-(carbamoylamino)-3-(2-chlorophenyl)propanoic acid
• Synonyms: 3-[(aminocarbonyl)amino]-3-(2-chlorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD06335038
• PubChem SID: 164289219
• PubChem CID: 3557193

CALCULATED PROPERTIES

• Acid pKa: 4.002454
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.54400295
• LogD (pH = 7.4): -2.1945379
• Log P: 0.9631231
• Molar Refractivity: 57.9109 cm^3
• Polarizability: 22.535429 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.062

Product Information

• Purity: 95%