(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]propanamide

• ChemBase ID: 212177
• Molecular Formular: C19H25N3O4S
• Molecular Mass: 391.4845
• Monoisotopic Mass: 391.1565773
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@H](CO)C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C)C
• InChI: InChI=1S/C19H25N3O4S/c1-10(9-23)20-15(24)11(2)21-16(25)14-19(3,4)27-18-13-8-6-5-7-12(13)17(26)22(14)18/h5-8,10-11,14,18,23H,9H2,1-4H3,(H,20,24)(H,21,25)/t10-,11-,14+,18?/m0/s1
• InChIKey: UTCFIFIWFFESCR-DJTVAHTBSA-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]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-hydroxypropan-2-yl]propanamide

Database IDs

• PubChem SID: 164268087
• PubChem CID: 16404302

CALCULATED PROPERTIES

• Acid pKa: 12.224256
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.52327913
• LogD (pH = 7.4): 0.5232734
• Log P: 0.52327925
• Molar Refractivity: 103.1786 cm^3
• Polarizability: 39.95737 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds