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

• ChemBase ID: 224399
• Molecular Formular: C20H19N3O5
• Molecular Mass: 381.38196
• Monoisotopic Mass: 381.13247072
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C20H19N3O5/c1-28-20(27)12-6-8-13(9-7-12)21-17(24)11-10-16-19(26)22-15-5-3-2-4-14(15)18(25)23-16/h2-9,16H,10-11H2,1H3,(H,21,24)(H,22,26)(H,23,25)/t16-/m0/s1
• InChIKey: OJAXEVVXQANBGK-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280309
• PubChem CID: 51052352

CALCULATED PROPERTIES

• Acid pKa: 12.015058
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2899938
• LogD (pH = 7.4): 2.289984
• Log P: 2.289994
• Molar Refractivity: 103.9239 cm^3
• Polarizability: 38.109936 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds