2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetic acid

• ChemBase ID: 59894
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C11H10N2O4/c14-9(15)5-8-11(17)12-7-4-2-1-3-6(7)10(16)13-8/h1-4,8H,5H2,(H,12,17)(H,13,16)(H,14,15)/t8-/m1/s1
• InChIKey: PZADUWCGARVTQN-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetic acid
• IUPAC Traditional name: [(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid
• Synonyms: [(3R)-2,5-Dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetic acid

Database IDs

• MDL Number: MFCD09880950
• PubChem SID: 162064657
• PubChem CID: 25588186

CALCULATED PROPERTIES

• Acid pKa: 3.7163856
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2194242
• LogD (pH = 7.4): -2.7352538
• Log P: 0.56355387
• Molar Refractivity: 58.8663 cm^3
• Polarizability: 21.638916 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false