methyl 4-{2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamido}benzoate

• ChemBase ID: 224418
• Molecular Formular: C19H17N3O5
• Molecular Mass: 367.35538
• Monoisotopic Mass: 367.11682066
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H17N3O5/c1-27-19(26)11-6-8-12(9-7-11)20-16(23)10-15-18(25)21-14-5-3-2-4-13(14)17(24)22-15/h2-9,15H,10H2,1H3,(H,20,23)(H,21,25)(H,22,24)/t15-/m0/s1
• InChIKey: UHNVMXRISXZBOO-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamido}benzoate
• IUPAC Traditional name: methyl 4-{2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamido}benzoate

Database IDs

• PubChem SID: 164280328
• PubChem CID: 51052367

CALCULATED PROPERTIES

• Acid pKa: 11.99819
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0013325
• LogD (pH = 7.4): 2.0013223
• Log P: 2.0013328
• Molar Refractivity: 99.1689 cm^3
• Polarizability: 36.278996 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds