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

• ChemBase ID: 214020
• Molecular Formular: C21H20N2O4S
• Molecular Mass: 396.4595
• Monoisotopic Mass: 396.11437813
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)O)c2ccccc2)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC(=O)[C@H](c1ccccc1)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C21H20N2O4S/c1-21(2)16(17(24)22-15(20(26)27)12-8-4-3-5-9-12)23-18(25)13-10-6-7-11-14(13)19(23)28-21/h3-11,15-16,19H,1-2H3,(H,22,24)(H,26,27)/t15-,16+,19?/m0/s1
• InChIKey: XBRBXJJZKJJNIZ-GWFKTICUSA-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}-2-phenylacetic acid
• IUPAC Traditional name: (S)-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}(phenyl)acetic acid

Database IDs

• PubChem SID: 164269930
• PubChem CID: 16405255

CALCULATED PROPERTIES

• Acid pKa: 3.4845467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7412061
• LogD (pH = 7.4): -0.6322105
• Log P: 2.747738
• Molar Refractivity: 105.6126 cm^3
• Polarizability: 40.835613 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds