3-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamido)propanoic acid

• ChemBase ID: 35045
• Molecular Formular: C11H11N3O6S
• Molecular Mass: 313.28654
• Monoisotopic Mass: 313.03685609
• SMILES: S(=O)(=O)(c1cc2[nH]c(=O)c(=O)[nH]c2cc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C11H11N3O6S/c15-9(16)3-4-12-21(19,20)6-1-2-7-8(5-6)14-11(18)10(17)13-7/h1-2,5,12H,3-4H2,(H,13,17)(H,14,18)(H,15,16)
• InChIKey: IRFHBOCCXMENGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamido)propanoic acid
• IUPAC Traditional name: 3-(2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamido)propanoic acid
• Synonyms: 3-{[(2,3-Dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)-sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD09699072
• PubChem SID: 160998352
• PubChem CID: 20105178

CALCULATED PROPERTIES

• Acid pKa: 3.1743202
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.1250947
• LogD (pH = 7.4): -4.2756004
• Log P: -0.8236907
• Molar Refractivity: 72.7738 cm^3
• Polarizability: 27.293133 Å^3
• Polar Surface Area: 141.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false