(3S)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 59802
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)C
• InChI: InChI=1S/C13H16N2O2/c1-8(2)7-11-13(17)14-10-6-4-3-5-9(10)12(16)15-11/h3-6,8,11H,7H2,1-2H3,(H,14,17)(H,15,16)/t11-/m0/s1
• InChIKey: SCMSPSNUIDGTME-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: (3S)-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
• Synonyms: (S)-3-isobutyl-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione; (3S)-3-Isobutyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

Database IDs

• MDL Number: MFCD09843483
• PubChem SID: 162064565
• PubChem CID: 17571566

CALCULATED PROPERTIES

• Acid pKa: 12.032296
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4594758
• LogD (pH = 7.4): 2.4594665
• Log P: 2.459476
• Molar Refractivity: 66.5045 cm^3
• Polarizability: 24.683811 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds