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

• ChemBase ID: 60033
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C12H12N2O4/c15-10(16)6-5-9-12(18)13-8-4-2-1-3-7(8)11(17)14-9/h1-4,9H,5-6H2,(H,13,18)(H,14,17)(H,15,16)/t9-/m0/s1
• InChIKey: WEPWCERKTBRRBM-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11108903
• PubChem SID: 162025774
• PubChem CID: 1808161

CALCULATED PROPERTIES

• Acid pKa: 3.8460557
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8055155
• LogD (pH = 7.4): -2.3884208
• Log P: 0.8522151
• Molar Refractivity: 63.6213 cm^3
• Polarizability: 23.45952 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false