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

• ChemBase ID: 201491
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: C(=O)(N[C@H](C(=O)O)C(CC)C)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C15H20N2O5/c1-3-9(2)13(14(18)19)17-15(20)16-7-10-4-5-11-12(6-10)22-8-21-11/h4-6,9,13H,3,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)/t9?,13-/m0/s1
• InChIKey: JCFPMPHELOZYDY-NCWAPJAISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257401
• PubChem CID: 16399860

CALCULATED PROPERTIES

• Acid pKa: 3.5992534
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.08604305
• LogD (pH = 7.4): -1.5332642
• Log P: 1.8100363
• Molar Refractivity: 77.4906 cm^3
• Polarizability: 30.464567 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds