(2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-methyl-2-{[(3R)-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}butanamide

• ChemBase ID: 212328
• Molecular Formular: C22H31N3O4S
• Molecular Mass: 433.56424
• Monoisotopic Mass: 433.20352749
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)CO)C(C)C)cccc3
• Canonical SMILES: OC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CSC2N1C(=O)c1c2cccc1)CC(C)C
• InChI: InChI=1S/C22H31N3O4S/c1-12(2)9-14(10-26)23-20(28)18(13(3)4)24-19(27)17-11-30-22-16-8-6-5-7-15(16)21(29)25(17)22/h5-8,12-14,17-18,22,26H,9-11H2,1-4H3,(H,23,28)(H,24,27)/t14-,17-,18-,22?/m0/s1
• InChIKey: IBQRMVOFKXPEIX-RPHHGNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-methyl-2-{[(3R)-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}butanamide
• IUPAC Traditional name: (2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-methyl-2-{[(3R)-5-oxo-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}butanamide

Database IDs

• PubChem SID: 164268238
• PubChem CID: 16404395

CALCULATED PROPERTIES

• Acid pKa: 12.27362
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0193813
• LogD (pH = 7.4): 2.0193763
• Log P: 2.0193813
• Molar Refractivity: 116.8464 cm^3
• Polarizability: 45.45824 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