(1S,2R)-1-hydroxy-1-methylpropane-1,2,3-tricarboxylic acid

• ChemBase ID: 3697
• Molecular Formular: C7H10O7
• Molecular Mass: 206.1501
• Monoisotopic Mass: 206.04265266
• SMILES: CC(O)([C@@H](CC(=O)O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C[C@H](C(C(=O)O)(O)C)C(=O)O
• InChI: InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m0/s1
• InChIKey: HHKPKXCSHMJWCF-NOWQDGDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-1-hydroxy-1-methylpropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: @α-methylisocitric acid
• Synonyms: Alpha-Methylisocitric Acid

Database IDs

• PubChem SID: 46507976; 160967135
• PubChem CID: 46936880

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1668704
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.344318
• LogD (pH = 7.4): -8.894241
• Log P: -1.0135623
• Molar Refractivity: 40.4294 cm^3
• Polarizability: 16.252544 Å^3
• Polar Surface Area: 132.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.87
• LOG S: -0.14
• Solubility (Water): 1.49e+02 g/l

DETAILS

DrugBank - DB04072

Drug information: experimental