(3S)-3-[(2S)-butan-2-yl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 59538
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: N1C(=O)c2c(NC(=O)[C@@H]1[C@H](CC)C)cccc2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)c2c(NC1=O)cccc2)C
• InChI: InChI=1S/C13H16N2O2/c1-3-8(2)11-13(17)14-10-7-5-4-6-9(10)12(16)15-11/h4-8,11H,3H2,1-2H3,(H,14,17)(H,15,16)/t8-,11-/m0/s1
• InChIKey: VKZICKDDJSFAAG-KWQFWETISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(2S)-butan-2-yl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: (3S)-3-[(2S)-butan-2-yl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
• Synonyms: (S)-3-((S)-sec-butyl)-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione; (3S)-3-sec-Butyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

Database IDs

• MDL Number: MFCD09859151
• PubChem SID: 162064301
• PubChem CID: 17571567

CALCULATED PROPERTIES

• Acid pKa: 12.024655
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5374296
• LogD (pH = 7.4): 2.5374198
• Log P: 2.5374298
• Molar Refractivity: 66.4275 cm^3
• Polarizability: 24.683807 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