(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]propanamide

• ChemBase ID: 212466
• Molecular Formular: C21H29N3O4S
• Molecular Mass: 419.53766
• Monoisotopic Mass: 419.18787742
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(C)C)CO)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C21H29N3O4S/c1-11(2)15(10-25)23-17(26)12(3)22-18(27)16-21(4,5)29-20-14-9-7-6-8-13(14)19(28)24(16)20/h6-9,11-12,15-16,20,25H,10H2,1-5H3,(H,22,27)(H,23,26)/t12-,15+,16+,20?/m0/s1
• InChIKey: HKQWJFUYPHQVAJ-VGMYTRKVSA-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]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-methylbutan-2-yl]propanamide

Database IDs

• PubChem SID: 164268376
• PubChem CID: 16404475

CALCULATED PROPERTIES

• Acid pKa: 12.29387
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4107744
• LogD (pH = 7.4): 1.4107695
• Log P: 1.4107745
• Molar Refractivity: 112.1742 cm^3
• Polarizability: 43.62499 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds