(2R)-2-(3-acetamidopropanamido)butanedioic acid

• ChemBase ID: 184147
• Molecular Formular: C9H14N2O6
• Molecular Mass: 246.21726
• Monoisotopic Mass: 246.08518618
• SMILES: C([C@H](C(=O)O)NC(=O)CCNC(=O)C)C(=O)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CC(=O)O)CCNC(=O)C
• InChI: InChI=1S/C9H14N2O6/c1-5(12)10-3-2-7(13)11-6(9(16)17)4-8(14)15/h6H,2-4H2,1H3,(H,10,12)(H,11,13)(H,14,15)(H,16,17)/t6-/m1/s1
• InChIKey: VKVCBIXINVBMOK-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(3-acetamidopropanamido)butanedioic acid
• IUPAC Traditional name: (2R)-2-(3-acetamidopropanamido)butanedioic acid

Database IDs

• PubChem SID: 164240057
• PubChem CID: 1778922

CALCULATED PROPERTIES

• Acid pKa: 3.5242436
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.705699
• LogD (pH = 7.4): -7.818085
• Log P: -2.269947
• Molar Refractivity: 53.4794 cm^3
• Polarizability: 21.092218 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds