methyl (2S)-2-{[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]amino}-3-phenylpropanoate

• ChemBase ID: 201238
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: C(=O)(N[C@H](C(=O)OC)Cc1ccccc1)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N2O5/c1-24-18(22)15(9-13-5-3-2-4-6-13)21-19(23)20-11-14-7-8-16-17(10-14)26-12-25-16/h2-8,10,15H,9,11-12H2,1H3,(H2,20,21,23)/t15-/m0/s1
• InChIKey: DVPDHNXHNUGODK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-{[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164257148
• PubChem CID: 1759388

CALCULATED PROPERTIES

• Acid pKa: 14.204811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2801929
• LogD (pH = 7.4): 2.2801929
• Log P: 2.2801929
• Molar Refractivity: 93.2821 cm^3
• Polarizability: 36.573345 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds