methyl (2S)-2-{[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]amino}-4-methylpentanoate

• ChemBase ID: 200671
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: C(=O)(N[C@H](C(=O)OC)CC(C)C)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NCc1ccc2c(c1)OCO2)CC(C)C
• InChI: InChI=1S/C16H22N2O5/c1-10(2)6-12(15(19)21-3)18-16(20)17-8-11-4-5-13-14(7-11)23-9-22-13/h4-5,7,10,12H,6,8-9H2,1-3H3,(H2,17,18,20)/t12-/m0/s1
• InChIKey: IGVNEPFJSFFLHT-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]amino}-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-{[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]amino}-4-methylpentanoate

Database IDs

• PubChem SID: 164256581
• PubChem CID: 1758550

CALCULATED PROPERTIES

• Acid pKa: 14.240997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8779767
• LogD (pH = 7.4): 1.8779765
• Log P: 1.8779767
• Molar Refractivity: 82.3367 cm^3
• Polarizability: 32.536022 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