(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-methylpentan-2-yl]propanamide

• ChemBase ID: 212019
• Molecular Formular: C22H31N3O4S
• Molecular Mass: 433.56424
• Monoisotopic Mass: 433.20352749
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(CC)C)CO)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC[C@H](C(CC)C)NC(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C22H31N3O4S/c1-6-12(2)16(11-26)24-18(27)13(3)23-19(28)17-22(4,5)30-21-15-10-8-7-9-14(15)20(29)25(17)21/h7-10,12-13,16-17,21,26H,6,11H2,1-5H3,(H,23,28)(H,24,27)/t12?,13-,16+,17+,21?/m0/s1
• InChIKey: YFTLVPAMEUTPTF-AHMFLZFYSA-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-methylpentan-2-yl]propanamide
• 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-methylpentan-2-yl]propanamide

Database IDs

• PubChem SID: 164267929
• PubChem CID: 16404207

CALCULATED PROPERTIES

• Acid pKa: 12.330055
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.855343
• LogD (pH = 7.4): 1.8553386
• Log P: 1.8553431
• Molar Refractivity: 116.7752 cm^3
• Polarizability: 45.46017 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds