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

• ChemBase ID: 213374
• Molecular Formular: C23H33N3O4S
• Molecular Mass: 447.59082
• Monoisotopic Mass: 447.21917755
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(C)C)CO)C(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C23H33N3O4S/c1-12(2)16(11-27)24-19(28)17(13(3)4)25-20(29)18-23(5,6)31-22-15-10-8-7-9-14(15)21(30)26(18)22/h7-10,12-13,16-18,22,27H,11H2,1-6H3,(H,24,28)(H,25,29)/t16-,17+,18-,22?/m1/s1
• InChIKey: SKSIOCMTQNDHMS-XVSHDKDLSA-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}-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbutanamide

Database IDs

• PubChem SID: 164269284
• PubChem CID: 16405011

CALCULATED PROPERTIES

• Acid pKa: 12.2946825
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2982695
• LogD (pH = 7.4): 2.2982647
• Log P: 2.2982697
• Molar Refractivity: 121.1698 cm^3
• Polarizability: 47.29614 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds