(2S)-2-(trimethylsilyl)butanedioic acid

• ChemBase ID: 3130
• Molecular Formular: C7H14O4Si
• Molecular Mass: 190.26916
• Monoisotopic Mass: 190.06613546
• SMILES: C[Si](C)(C)[C@@H](CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C[C@H]([Si](C)(C)C)C(=O)O
• InChI: InChI=1S/C7H14O4Si/c1-12(2,3)5(7(10)11)4-6(8)9/h5H,4H2,1-3H3,(H,8,9)(H,10,11)/t5-/m0/s1
• InChIKey: RTXZCZFAAYFFKF-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(trimethylsilyl)butanedioic acid
• IUPAC Traditional name: @3-trimethylsilylsuccinic acid
• Synonyms: 3-Trimethylsilylsuccinic Acid

Database IDs

• PubChem SID: 46506638; 160966574
• PubChem CID: 46936682

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0853567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27609506
• LogD (pH = 7.4): -3.5774426
• Log P: 1.4094
• Molar Refractivity: 38.9579 cm^3
• Polarizability: 17.720335 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.93
• LOG S: -1.5
• Solubility (Water): 5.95e+00 g/l

DETAILS

DrugBank - DB03452

Drug information: experimental