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

• ChemBase ID: 222151
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2)C
• InChI: InChI=1S/C15H19N3O3/c1-9(2)8-16-13(19)7-12-15(21)17-11-6-4-3-5-10(11)14(20)18-12/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)(H,17,21)(H,18,20)/t12-/m0/s1
• InChIKey: YFKMVCNKEMNAMJ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278061
• PubChem CID: 39377706

CALCULATED PROPERTIES

• Acid pKa: 12.018037
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2245903
• LogD (pH = 7.4): 1.2245805
• Log P: 1.2245905
• Molar Refractivity: 79.3294 cm^3
• Polarizability: 29.607452 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds