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

• ChemBase ID: 199536
• Molecular Formular: C13H16N2O5
• Molecular Mass: 280.27654
• Monoisotopic Mass: 280.10592162
• SMILES: C(=O)(N[C@H](C(=O)OC)C)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C13H16N2O5/c1-8(12(16)18-2)15-13(17)14-6-9-3-4-10-11(5-9)20-7-19-10/h3-5,8H,6-7H2,1-2H3,(H2,14,15,17)/t8-/m0/s1
• InChIKey: CYUVUSYELTXSSF-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255446
• PubChem CID: 5581636

CALCULATED PROPERTIES

• Acid pKa: 14.025558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62386644
• LogD (pH = 7.4): 0.6238664
• Log P: 0.62386644
• Molar Refractivity: 68.6631 cm^3
• Polarizability: 27.05282 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds