(2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-3-phenylpropanoic acid

• ChemBase ID: 201220
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O4/c1-25-16-9-7-14(8-10-16)11-12-20-19(24)21-17(18(22)23)13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,22,23)(H2,20,21,24)/t17-/m0/s1
• InChIKey: DPUKFMLKVXRFPE-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164257130
• PubChem CID: 1759334

CALCULATED PROPERTIES

• Acid pKa: 3.9200141
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0556446
• LogD (pH = 7.4): -0.5610812
• Log P: 2.6420553
• Molar Refractivity: 93.9643 cm^3
• Polarizability: 36.35155 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds