(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-hydroxypropan-2-yl]-4-(methylsulfanyl)butanamide

• ChemBase ID: 216718
• Molecular Formular: C21H29N3O4S2
• Molecular Mass: 451.60266
• Monoisotopic Mass: 451.15994842
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@H](CO)C)CCSC)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](CO)C)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C21H29N3O4S2/c1-12(11-25)22-17(26)15(9-10-29-4)23-18(27)16-21(2,3)30-20-14-8-6-5-7-13(14)19(28)24(16)20/h5-8,12,15-16,20,25H,9-11H2,1-4H3,(H,22,26)(H,23,27)/t12-,15-,16+,20?/m0/s1
• InChIKey: WPBDFYDJMZEATF-RPSUROSHSA-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-hydroxypropan-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-hydroxypropan-2-yl]-4-(methylsulfanyl)butanamide

Database IDs

• PubChem SID: 164272628
• PubChem CID: 16406948

CALCULATED PROPERTIES

• Acid pKa: 12.23098
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1747075
• LogD (pH = 7.4): 1.1747018
• Log P: 1.1747077
• Molar Refractivity: 120.2673 cm^3
• Polarizability: 46.689957 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds