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

• ChemBase ID: 226251
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)C
• InChI: InChI=1S/C17H23N3O3/c1-11(2)8-9-18-15(21)10-20-14-7-5-4-6-13(14)16(22)19-12(3)17(20)23/h4-7,11-12H,8-10H2,1-3H3,(H,18,21)(H,19,22)/t12-/m0/s1
• InChIKey: WDNYFOLDTKIDSG-LBPRGKRZSA-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-(3-methylbutyl)acetamide
• IUPAC Traditional name: 2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-(3-methylbutyl)acetamide

Database IDs

• PubChem SID: 164282161
• PubChem CID: 71692210

CALCULATED PROPERTIES

• Acid pKa: 14.374687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9250667
• LogD (pH = 7.4): 0.9250667
• Log P: 0.92506677
• Molar Refractivity: 87.1725 cm^3
• Polarizability: 33.274796 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds