(2R)-3-carboxy-2-hydroxypropanoate

• ChemBase ID: 3172
• Molecular Formular: C4H5O5-
• Molecular Mass: 133.0795
• Monoisotopic Mass: 133.01369826
• SMILES: O[C@H](CC(=O)O)C(=O)[O-]
• Canonical SMILES: OC(=O)C[C@H](C(=O)[O-])O
• InChI: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1
• InChIKey: BJEPYKJPYRNKOW-UWTATZPHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-carboxy-2-hydroxypropanoate
• IUPAC Traditional name: malate ion
• Synonyms: Malate Ion

Database IDs

• PubChem SID: 160966616; 46504723
• PubChem CID: 17754080

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.198357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9168313
• LogD (pH = 7.4): -6.814561
• Log P: -1.1136414
• Molar Refractivity: 35.7123 cm^3
• Polarizability: 10.0031595 Å^3
• Polar Surface Area: 97.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.98
• LOG S: 0.61
• Solubility (Water): 6.13e+02 g/l

DETAILS

DrugBank - DB03499

Drug information: experimental