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

• ChemBase ID: 226394
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)C
• InChI: InChI=1S/C16H21N3O3/c1-10(2)8-17-14(20)9-19-13-7-5-4-6-12(13)15(21)18-11(3)16(19)22/h4-7,10-11H,8-9H2,1-3H3,(H,17,20)(H,18,21)/t11-/m0/s1
• InChIKey: WAVABXLKLKJGHR-NSHDSACASA-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-methylpropyl)acetamide
• IUPAC Traditional name: 2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-(2-methylpropyl)acetamide

Database IDs

• PubChem SID: 164282304
• PubChem CID: 71692335

CALCULATED PROPERTIES

• Acid pKa: 14.364952
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5584518
• LogD (pH = 7.4): 0.5584518
• Log P: 0.55845183
• Molar Refractivity: 82.4945 cm^3
• Polarizability: 31.439928 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds