4-[(1,1-dioxo-2,3-dihydro-1$l^{6}-thiophen-3-yl)amino]butanoic acid

• ChemBase ID: 12458
• Molecular Formular: C8H13NO4S
• Molecular Mass: 219.25812
• Monoisotopic Mass: 219.0565289
• SMILES: C1=CS(=O)(=O)CC1NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C8H13NO4S/c10-8(11)2-1-4-9-7-3-5-14(12,13)6-7/h3,5,7,9H,1-2,4,6H2,(H,10,11)
• InChIKey: FGJKBVXNKIALCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,1-dioxo-2,3-dihydro-1$l^{6}-thiophen-3-yl)amino]butanoic acid
• IUPAC Traditional name: 4-[(1,1-dioxo-2,3-dihydro-1$l^{6}-thiophen-3-yl)amino]butanoic acid
• Synonyms: 4-(1,1-Dioxo-2,3-dihydro-1H-1lambda*6*-thiophen-3-ylamino)-butyric acid

Database IDs

• MDL Number: MFCD00456669
• PubChem SID: 160975765
• PubChem CID: 3094483

CALCULATED PROPERTIES

• Acid pKa: 3.5920691
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5657744
• LogD (pH = 7.4): -3.628366
• Log P: -3.564772
• Molar Refractivity: 50.6935 cm^3
• Polarizability: 20.815025 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false