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

• ChemBase ID: 16503
• Molecular Formular: C9H15NO4S
• Molecular Mass: 233.2847
• Monoisotopic Mass: 233.07217897
• SMILES: C1(NC(C(C)C)C(=O)O)CS(=O)(=O)C=C1
• Canonical SMILES: CC(C(C(=O)O)NC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C9H15NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h3-4,6-8,10H,5H2,1-2H3,(H,11,12)
• InChIKey: XKRRWBGVNOXMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00649168
• PubChem SID: 160979810
• PubChem CID: 3096993

CALCULATED PROPERTIES

• Acid pKa: 1.3953034
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.630971
• LogD (pH = 7.4): -2.6754506
• Log P: -2.6306193
• Molar Refractivity: 54.7286 cm^3
• Polarizability: 22.637842 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false