4-[3-amino-5-(3-carboxypropyl)thiophen-2-yl]butanoic acid

• ChemBase ID: 183342
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: s1c(c(cc1CCCC(=O)O)N)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1sc(c(c1)N)CCCC(=O)O
• InChI: InChI=1S/C12H17NO4S/c13-9-7-8(3-1-5-11(14)15)18-10(9)4-2-6-12(16)17/h7H,1-6,13H2,(H,14,15)(H,16,17)
• InChIKey: CEEXYAKTSAABMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-amino-5-(3-carboxypropyl)thiophen-2-yl]butanoic acid
• IUPAC Traditional name: 4-[3-amino-5-(3-carboxypropyl)thiophen-2-yl]butanoic acid

Database IDs

• PubChem SID: 164239252
• PubChem CID: 770007

CALCULATED PROPERTIES

• Acid pKa: 4.907398
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3022783
• LogD (pH = 7.4): -2.106199
• Log P: 2.2434118
• Molar Refractivity: 68.7596 cm^3
• Polarizability: 25.973677 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds