2-[(3S)-3-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]-N-[2-(phenylsulfanyl)ethyl]acetamide

• ChemBase ID: 226198
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCCSc1ccccc1
• Canonical SMILES: O=C(CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)NCCSc1ccccc1
• InChI: InChI=1S/C20H21N3O3S/c1-14-20(26)23(17-10-6-5-9-16(17)19(25)22-14)13-18(24)21-11-12-27-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,21,24)(H,22,25)/t14-/m0/s1
• InChIKey: ABABOXQPXPOQTO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]-N-[2-(phenylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-[2-(phenylsulfanyl)ethyl]acetamide

Database IDs

• PubChem SID: 164282108
• PubChem CID: 71692165

CALCULATED PROPERTIES

• Acid pKa: 14.343912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4844011
• LogD (pH = 7.4): 1.4844012
• Log P: 1.4844012
• Molar Refractivity: 105.8014 cm^3
• Polarizability: 40.37578 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds