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

• ChemBase ID: 17616
• Molecular Formular: C7H11NO4S
• Molecular Mass: 205.23154
• Monoisotopic Mass: 205.04087884
• SMILES: C1(CS(=O)(=O)C=C1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C7H11NO4S/c9-7(10)1-3-8-6-2-4-13(11,12)5-6/h2,4,6,8H,1,3,5H2,(H,9,10)
• InChIKey: LEKLHVOLHIRKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00456682
• PubChem SID: 160980923
• PubChem CID: 3096992

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -3.8508554
• LogD (pH = 7.4): -3.952465
• Log P: -3.8519213
• Molar Refractivity: 45.9385 cm^3
• Polarizability: 18.9958 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.9326036
• H Acceptors: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false