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

• ChemBase ID: 201904
• Molecular Formular: C12H14N2O5
• Molecular Mass: 266.24996
• Monoisotopic Mass: 266.09027156
• SMILES: C(=O)(N[C@H](C(=O)O)C)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H14N2O5/c1-7(11(15)16)14-12(17)13-5-8-2-3-9-10(4-8)19-6-18-9/h2-4,7H,5-6H2,1H3,(H,15,16)(H2,13,14,17)/t7-/m0/s1
• InChIKey: COEVXHBITJDVNK-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257814
• PubChem CID: 5417233

CALCULATED PROPERTIES

• Acid pKa: 3.3432517
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6637625
• LogD (pH = 7.4): -2.938602
• Log P: 0.47797242
• Molar Refractivity: 63.894 cm^3
• Polarizability: 24.992334 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds