(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]-4-(methylsulfanyl)butanamide

• ChemBase ID: 216206
• Molecular Formular: C23H33N3O4S2
• Molecular Mass: 479.65582
• Monoisotopic Mass: 479.19124855
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(C)C)CO)CCSC)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@@H](C(C)C)CO)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C23H33N3O4S2/c1-13(2)17(12-27)25-19(28)16(10-11-31-5)24-20(29)18-23(3,4)32-22-15-9-7-6-8-14(15)21(30)26(18)22/h6-9,13,16-18,22,27H,10-12H2,1-5H3,(H,24,29)(H,25,28)/t16-,17+,18+,22?/m0/s1
• InChIKey: NJKWRELJUIOCCZ-UBTYJOTCSA-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]-4-(methylsulfanyl)butanamide
• 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]-4-(methylsulfanyl)butanamide

Database IDs

• PubChem SID: 164272116
• PubChem CID: 16406634

CALCULATED PROPERTIES

• Acid pKa: 12.294116
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0622027
• LogD (pH = 7.4): 2.062198
• Log P: 2.062203
• Molar Refractivity: 129.2629 cm^3
• Polarizability: 50.360718 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds