methyl (2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-3-phenylpropanoate

• ChemBase ID: 200336
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: C(=O)(N[C@H](C(=O)OC)Cc1ccccc1)NCCc1ccc(cc1)OC
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C20H24N2O4/c1-25-17-10-8-15(9-11-17)12-13-21-20(24)22-18(19(23)26-2)14-16-6-4-3-5-7-16/h3-11,18H,12-14H2,1-2H3,(H2,21,22,24)/t18-/m0/s1
• InChIKey: HLRKFHIIGKCJEW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256246
• PubChem CID: 1757609

CALCULATED PROPERTIES

• Acid pKa: 14.525146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7879493
• LogD (pH = 7.4): 2.7879493
• Log P: 2.7879493
• Molar Refractivity: 98.7334 cm^3
• Polarizability: 38.441425 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds