4-{5-[amino(carboxy)methyl]thiophen-2-yl}butanoic acid

• ChemBase ID: 183998
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: c1(sc(cc1)CCCC(=O)O)C(C(=O)O)N
• Canonical SMILES: OC(=O)CCCc1ccc(s1)C(C(=O)O)N
• InChI: InChI=1S/C10H13NO4S/c11-9(10(14)15)7-5-4-6(16-7)2-1-3-8(12)13/h4-5,9H,1-3,11H2,(H,12,13)(H,14,15)
• InChIKey: FAGCMZWUGYFFLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[amino(carboxy)methyl]thiophen-2-yl}butanoic acid
• IUPAC Traditional name: 4-{5-[amino(carboxy)methyl]thiophen-2-yl}butanoic acid

Database IDs

• PubChem SID: 164239908
• PubChem CID: 2832724

CALCULATED PROPERTIES

• Acid pKa: 2.168434
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7653197
• LogD (pH = 7.4): -3.5884998
• Log P: -0.95295846
• Molar Refractivity: 57.6989 cm^3
• Polarizability: 22.71266 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds