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

• ChemBase ID: 201130
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: C(=O)(N[C@H](C(=O)OC)C(C)C)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H20N2O5/c1-9(2)13(14(18)20-3)17-15(19)16-7-10-4-5-11-12(6-10)22-8-21-11/h4-6,9,13H,7-8H2,1-3H3,(H2,16,17,19)/t13-/m0/s1
• InChIKey: NWTTXUSSZUWPFL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257040
• PubChem CID: 1759114

CALCULATED PROPERTIES

• Acid pKa: 14.166757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5113617
• LogD (pH = 7.4): 1.5113616
• Log P: 1.5113617
• Molar Refractivity: 77.6587 cm^3
• Polarizability: 30.706406 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds