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

• ChemBase ID: 280016
• Molecular Formular: C12H13N3O6S
• Molecular Mass: 327.31312
• Monoisotopic Mass: 327.05250615
• SMILES: S(=O)(=O)(c1cc2NC(=O)CC(=O)Nc2cc1)NCCC(=O)O
• Canonical SMILES: O=C1CC(=O)Nc2c(N1)cc(cc2)S(=O)(=O)NCCC(=O)O
• InChI: InChI=1S/C12H13N3O6S/c16-10-6-11(17)15-9-5-7(1-2-8(9)14-10)22(20,21)13-4-3-12(18)19/h1-2,5,13H,3-4,6H2,(H,14,16)(H,15,17)(H,18,19)
• InChIKey: SEYPMNHGRGSHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445203
• PubChem SID: 180665547
• PubChem CID: 16228616

CALCULATED PROPERTIES

• Acid pKa: 3.0094614
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.170979
• LogD (pH = 7.4): -7.4641576
• Log P: -0.8910564
• Molar Refractivity: 77.323 cm^3
• Polarizability: 29.1039 Å^3
• Polar Surface Area: 141.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.854

Product Information

• Purity: 95%