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

• ChemBase ID: 222482
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)C
• InChI: InChI=1S/C16H21N3O3/c1-10(2)9-17-14(20)8-7-13-16(22)18-12-6-4-3-5-11(12)15(21)19-13/h3-6,10,13H,7-9H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)/t13-/m0/s1
• InChIKey: AKFWGHKBBIDOPQ-ZDUSSCGKSA-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-(2-methylpropyl)propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methylpropyl)propanamide

Database IDs

• PubChem SID: 164278392
• PubChem CID: 39378142

CALCULATED PROPERTIES

• Acid pKa: 12.032019
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5132502
• LogD (pH = 7.4): 1.5132421
• Log P: 1.5132518
• Molar Refractivity: 84.0844 cm^3
• Polarizability: 31.441067 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds