(2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-methyl-N-(3-methylbutyl)butanamide

• ChemBase ID: 214918
• Molecular Formular: C23H33N3O3S
• Molecular Mass: 431.59142
• Monoisotopic Mass: 431.22426293
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCCC(C)C)C(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC(CCNC(=O)[C@H](C(C)C)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C23H33N3O3S/c1-13(2)11-12-24-19(27)17(14(3)4)25-20(28)18-23(5,6)30-22-16-10-8-7-9-15(16)21(29)26(18)22/h7-10,13-14,17-18,22H,11-12H2,1-6H3,(H,24,27)(H,25,28)/t17-,18+,22?/m0/s1
• InChIKey: ATSZMXUIKCAZMA-WQFBUZOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-methyl-N-(3-methylbutyl)butanamide
• IUPAC Traditional name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-methyl-N-(3-methylbutyl)butanamide

Database IDs

• PubChem SID: 164270828
• PubChem CID: 16405580

CALCULATED PROPERTIES

• Acid pKa: 12.3727665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2952194
• LogD (pH = 7.4): 3.2952154
• Log P: 3.2952197
• Molar Refractivity: 119.8853 cm^3
• Polarizability: 46.65783 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds