5-(3,4-diaminothiophen-2-yl)pentanoic acid

• ChemBase ID: 166837
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: c1(c(c(sc1)CCCCC(=O)O)N)N
• Canonical SMILES: OC(=O)CCCCc1scc(c1N)N
• InChI: InChI=1S/C9H14N2O2S/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13/h5H,1-4,10-11H2,(H,12,13)
• InChIKey: NKCATSHBSIEEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-diaminothiophen-2-yl)pentanoic acid
• IUPAC Traditional name: 5-(3,4-diaminothiophen-2-yl)pentanoic acid
• Synonyms: 3,4-Diamino-2-thiophenepentanoic Acid Potassium Salt

Database IDs

• PubChem SID: 162260970
• PubChem CID: 71315898

CALCULATED PROPERTIES

• Acid pKa: 5.9210825
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0601373
• LogD (pH = 7.4): -0.2895222
• Log P: 1.1997296
• Molar Refractivity: 57.6133 cm^3
• Polarizability: 20.92571 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D416805

Used for labeling target protein biotin analog.

REFERENCES

• Sato, et al.: Biochemistry, 35, 13072 (1996)
• Quellhorst., et al.: J. Biol. Chem., 276, 40727 (1996)