2-(2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamido)-3-phenylpropanoic acid

• ChemBase ID: 35070
• Molecular Formular: C18H18N2O5S
• Molecular Mass: 374.41092
• Monoisotopic Mass: 374.09364269
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1ccccc1)c1cc2c(NC(=O)CC2)cc1
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)S(=O)(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C18H18N2O5S/c21-17-9-6-13-11-14(7-8-15(13)19-17)26(24,25)20-16(18(22)23)10-12-4-2-1-3-5-12/h1-5,7-8,11,16,20H,6,9-10H2,(H,19,21)(H,22,23)
• InChIKey: ZGMHGFULRKEWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamido)-3-phenylpropanoic acid
• Synonyms: 2-{[(2-Oxo-1,2,3,4-tetrahydroquinolin-6-yl)-sulfonyl]amino}-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD12027232
• PubChem SID: 160998377
• PubChem CID: 3450946

CALCULATED PROPERTIES

• Acid pKa: 3.2788835
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.15348363
• LogD (pH = 7.4): -1.3817195
• Log P: 2.0493996
• Molar Refractivity: 96.438 cm^3
• Polarizability: 37.281868 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false