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

• ChemBase ID: 200017
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H18N2O5/c1-8(2)12(13(17)18)16-14(19)15-6-9-3-4-10-11(5-9)21-7-20-10/h3-5,8,12H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
• InChIKey: ZOIJUFQKXMJYNJ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255927
• PubChem CID: 908347

CALCULATED PROPERTIES

• Acid pKa: 3.5207362
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6062643
• LogD (pH = 7.4): -2.0036213
• Log P: 1.3654677
• Molar Refractivity: 72.8896 cm^3
• Polarizability: 28.638134 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds