(2S)-2-(2-acetamidoacetamido)butanedioic acid

• ChemBase ID: 204195
• Molecular Formular: C8H12N2O6
• Molecular Mass: 232.19068
• Monoisotopic Mass: 232.06953611
• SMILES: C([C@@H](C(=O)O)NC(=O)CNC(=O)C)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC(=O)O)CNC(=O)C
• InChI: InChI=1S/C8H12N2O6/c1-4(11)9-3-6(12)10-5(8(15)16)2-7(13)14/h5H,2-3H2,1H3,(H,9,11)(H,10,12)(H,13,14)(H,15,16)/t5-/m0/s1
• InChIKey: WNPAVPZDGCZLRC-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-acetamidoacetamido)butanedioic acid
• IUPAC Traditional name: (2S)-2-(2-acetamidoacetamido)butanedioic acid

Database IDs

• PubChem SID: 164260105
• PubChem CID: 1634248

CALCULATED PROPERTIES

• Acid pKa: 3.4322937
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.9641633
• LogD (pH = 7.4): -7.97786
• Log P: -2.50696
• Molar Refractivity: 48.78 cm^3
• Polarizability: 19.296642 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: D-isomer
• Classification: Rare Derivatives of Natural Compounds