3-phenyl-2-{[(2-phenylethyl)carbamoyl]amino}propanoic acid

• ChemBase ID: 119674
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: C(=O)(NC(C(=O)O)Cc1ccccc1)NCCc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C18H20N2O3/c21-17(22)16(13-15-9-5-2-6-10-15)20-18(23)19-12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,22)(H2,19,20,23)
• InChIKey: IOPNVZDAZXKDEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-{[(2-phenylethyl)carbamoyl]amino}propanoic acid
• IUPAC Traditional name: 3-phenyl-2-{[(2-phenylethyl)carbamoyl]amino}propanoic acid
• Synonyms: (S)-2-(3-phenethylureido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 162107994
• PubChem CID: 3776455

CALCULATED PROPERTIES

• Acid pKa: 3.9997966
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2900492
• LogD (pH = 7.4): -0.35946032
• Log P: 2.7997265
• Molar Refractivity: 87.5011 cm^3
• Polarizability: 33.825417 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds