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

• ChemBase ID: 222089
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)C
• InChI: InChI=1S/C15H19N3O3/c1-9(2)16-13(19)8-7-12-15(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: SGHWKJODUBDCNZ-LBPRGKRZSA-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-(propan-2-yl)propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-isopropylpropanamide

Database IDs

• PubChem SID: 164277999
• PubChem CID: 39377640

CALCULATED PROPERTIES

• Acid pKa: 12.03195
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0423309
• LogD (pH = 7.4): 1.0423219
• Log P: 1.0423316
• Molar Refractivity: 79.5076 cm^3
• Polarizability: 29.607458 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