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

• ChemBase ID: 221583
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)C
• InChI: InChI=1S/C17H23N3O3/c1-11(2)9-10-18-15(21)8-7-14-17(23)19-13-6-4-3-5-12(13)16(22)20-14/h3-6,11,14H,7-10H2,1-2H3,(H,18,21)(H,19,23)(H,20,22)/t14-/m0/s1
• InChIKey: WCWPNWUMUIGMBV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277493
• PubChem CID: 29147732

CALCULATED PROPERTIES

• Acid pKa: 12.0320425
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8798658
• LogD (pH = 7.4): 1.8798571
• Log P: 1.8798667
• Molar Refractivity: 88.7624 cm^3
• Polarizability: 33.27594 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds