methyl (2R)-2-{[(furan-2-ylmethyl)carbamoyl]amino}-3-phenylpropanoate

• ChemBase ID: 194803
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: C(=O)(N[C@@H](C(=O)OC)Cc1ccccc1)NCc1occc1
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCc1ccco1
• InChI: InChI=1S/C16H18N2O4/c1-21-15(19)14(10-12-6-3-2-4-7-12)18-16(20)17-11-13-8-5-9-22-13/h2-9,14H,10-11H2,1H3,(H2,17,18,20)/t14-/m1/s1
• InChIKey: CYTBTUJWWLDURD-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[(furan-2-ylmethyl)carbamoyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: methyl (2R)-2-{[(furan-2-ylmethyl)carbamoyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164250713
• PubChem CID: 1798278

CALCULATED PROPERTIES

• Acid pKa: 14.1121
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.717206
• LogD (pH = 7.4): 1.7172059
• Log P: 1.717206
• Molar Refractivity: 79.9061 cm^3
• Polarizability: 30.974098 Å^3
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds