(2R,3Z)-2,4-dihydroxy-4-oxidobut-3-enoate

• ChemBase ID: 3031
• Molecular Formular: C4H4O5--
• Molecular Mass: 132.07156
• Monoisotopic Mass: 132.00587323
• SMILES: O[C@H](/C=C(\O)/[O-])C(=O)[O-]
• Canonical SMILES: [O-]/C(=C/[C@H](C(=O)[O-])O)/O
• InChI: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h1-2,5-7H,(H,8,9)/p-2/t2-/m1/s1
• InChIKey: QFBHYOKSQPPXHZ-UWTATZPHSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3Z)-2,4-dihydroxy-4-oxidobut-3-enoate
• IUPAC Traditional name: @malate like intermediate
• Synonyms: Malate Like Intermediate

Database IDs

• PubChem SID: 46505404; 160966478
• PubChem CID: 5289457

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1017313
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.220724
• LogD (pH = 7.4): -7.012311
• Log P: -0.40971854
• Molar Refractivity: 57.8975 cm^3
• Polarizability: 10.140994 Å^3
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.01
• LOG S: 0.61
• Solubility (Water): 6.91e+02 g/l

DETAILS

DrugBank - DB03343

Drug information: experimental