(2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-methylpentanoic acid

• ChemBase ID: 212126
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)O)C(CC)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C19H24N2O4S/c1-5-10(2)13(18(24)25)20-15(22)14-19(3,4)26-17-12-9-7-6-8-11(12)16(23)21(14)17/h6-10,13-14,17H,5H2,1-4H3,(H,20,22)(H,24,25)/t10?,13-,14+,17?/m0/s1
• InChIKey: WIFMASPOFKHPPC-ZAAAFFPSSA-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}-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164268036
• PubChem CID: 16404269

CALCULATED PROPERTIES

• Acid pKa: 3.659749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8744466
• LogD (pH = 7.4): -0.6091096
• Log P: 2.7121367
• Molar Refractivity: 99.3452 cm^3
• Polarizability: 38.62978 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds