6-[4-amino-5-(3-carboxypropyl)thiophen-2-yl]hexanoic acid

• ChemBase ID: 182825
• Molecular Formular: C14H21NO4S
• Molecular Mass: 299.38584
• Monoisotopic Mass: 299.11912916
• SMILES: s1c(c(cc1CCCCCC(=O)O)N)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCc1cc(c(s1)CCCC(=O)O)N
• InChI: InChI=1S/C14H21NO4S/c15-11-9-10(5-2-1-3-7-13(16)17)20-12(11)6-4-8-14(18)19/h9H,1-8,15H2,(H,16,17)(H,18,19)
• InChIKey: ZKVKNBMLUNHCPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-amino-5-(3-carboxypropyl)thiophen-2-yl]hexanoic acid
• IUPAC Traditional name: 6-[4-amino-5-(3-carboxypropyl)thiophen-2-yl]hexanoic acid

Database IDs

• PubChem SID: 164238735
• PubChem CID: 1760655

CALCULATED PROPERTIES

• Acid pKa: 4.969459
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2770483
• LogD (pH = 7.4): -1.0848924
• Log P: 3.1325493
• Molar Refractivity: 77.9616 cm^3
• Polarizability: 29.547346 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds