methyl (2R)-2-{[(2,5-dimethoxyphenyl)carbamoyl]amino}-3-phenylpropanoate

• ChemBase ID: 194780
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: C(=O)(Nc1cc(ccc1OC)OC)N[C@@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C19H22N2O5/c1-24-14-9-10-17(25-2)15(12-14)20-19(23)21-16(18(22)26-3)11-13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3,(H2,20,21,23)/t16-/m1/s1
• InChIKey: RNJNARBUTMYOHJ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[(2,5-dimethoxyphenyl)carbamoyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: methyl (2R)-2-{[(2,5-dimethoxyphenyl)carbamoyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164250690
• PubChem CID: 1798256

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.6346917
• Log P: 2.6347122
• Molar Refractivity: 97.3874 cm^3
• Polarizability: 37.286343 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.704827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.634712

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds