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

• ChemBase ID: 221474
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2)C
• InChI: InChI=1S/C14H17N3O3/c1-8(2)15-12(18)7-11-14(20)16-10-6-4-3-5-9(10)13(19)17-11/h3-6,8,11H,7H2,1-2H3,(H,15,18)(H,16,20)(H,17,19)/t11-/m0/s1
• InChIKey: LCILXMBMPGNLAM-NSHDSACASA-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-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-isopropylacetamide

Database IDs

• PubChem SID: 164277384
• PubChem CID: 29147435

CALCULATED PROPERTIES

• Acid pKa: 12.017949
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.75367016
• LogD (pH = 7.4): 0.7536604
• Log P: 0.75367033
• Molar Refractivity: 74.7526 cm^3
• Polarizability: 27.775316 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds