(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]-2-phenylacetamide

• ChemBase ID: 216127
• Molecular Formular: C24H27N3O4S
• Molecular Mass: 453.55388
• Monoisotopic Mass: 453.17222736
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@H](CO)C)c2ccccc2)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC[C@@H](NC(=O)[C@H](c1ccccc1)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C24H27N3O4S/c1-14(13-28)25-20(29)18(15-9-5-4-6-10-15)26-21(30)19-24(2,3)32-23-17-12-8-7-11-16(17)22(31)27(19)23/h4-12,14,18-19,23,28H,13H2,1-3H3,(H,25,29)(H,26,30)/t14-,18-,19+,23?/m0/s1
• InChIKey: RQKSAKPEGYTDID-UDZNFKAJSA-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]-2-phenylacetamide
• 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]-2-phenylacetamide

Database IDs

• PubChem SID: 164272037
• PubChem CID: 16406576

CALCULATED PROPERTIES

• Acid pKa: 11.88757
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8909442
• LogD (pH = 7.4): 1.8909318
• Log P: 1.8909444
• Molar Refractivity: 123.0426 cm^3
• Polarizability: 47.67031 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