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

• ChemBase ID: 200912
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: C(=O)(N[C@H](C(=O)OC)C(CC)C)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCC([C@@H](C(=O)OC)NC(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H22N2O5/c1-4-10(2)14(15(19)21-3)18-16(20)17-8-11-5-6-12-13(7-11)23-9-22-12/h5-7,10,14H,4,8-9H2,1-3H3,(H2,17,18,20)/t10?,14-/m0/s1
• InChIKey: FQUZRVYVEYLLHM-SBNLOKMTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256822
• PubChem CID: 16399742

CALCULATED PROPERTIES

• Acid pKa: 14.234163
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9559304
• LogD (pH = 7.4): 1.9559302
• Log P: 1.9559304
• Molar Refractivity: 82.2597 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