2-(2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamido)propanoic acid

• ChemBase ID: 279782
• Molecular Formular: C12H13N3O6S
• Molecular Mass: 327.31312
• Monoisotopic Mass: 327.05250615
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1cc2NC(=O)CC(=O)Nc2cc1
• Canonical SMILES: O=C1CC(=O)Nc2c(N1)cc(cc2)S(=O)(=O)NC(C(=O)O)C
• InChI: InChI=1S/C12H13N3O6S/c1-6(12(18)19)15-22(20,21)7-2-3-8-9(4-7)14-11(17)5-10(16)13-8/h2-4,6,15H,5H2,1H3,(H,13,16)(H,14,17)(H,18,19)
• InChIKey: XYIQQGUANVZLML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamido)propanoic acid
• IUPAC Traditional name: 2-(2,4-dioxo-3,5-dihydro-1H-1,5-benzodiazepine-7-sulfonamido)propanoic acid
• Synonyms: 2-{[(2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD08444897
• PubChem SID: 164335692
• PubChem CID: 16228328

CALCULATED PROPERTIES

• Acid pKa: 2.619713
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.476678
• LogD (pH = 7.4): -7.2174926
• Log P: -0.5593049
• Molar Refractivity: 77.1175 cm^3
• Polarizability: 29.103811 Å^3
• Polar Surface Area: 141.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.623

Product Information

• Purity: 95%