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

• ChemBase ID: 212344
• Molecular Formular: C22H22N2O4S
• Molecular Mass: 410.48608
• Monoisotopic Mass: 410.13002819
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)O)Cc2ccccc2)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)Cc1ccccc1
• InChI: InChI=1S/C22H22N2O4S/c1-22(2)17(24-19(26)14-10-6-7-11-15(14)20(24)29-22)18(25)23-16(21(27)28)12-13-8-4-3-5-9-13/h3-11,16-17,20H,12H2,1-2H3,(H,23,25)(H,27,28)/t16-,17+,20?/m0/s1
• InChIKey: HQXVTDCBDLRLTQ-QJNHQHDKSA-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-phenylpropanoic 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-phenylpropanoic acid

Database IDs

• PubChem SID: 164268254
• PubChem CID: 16404405

CALCULATED PROPERTIES

• Acid pKa: 3.6260574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1661807
• LogD (pH = 7.4): -0.29737127
• Log P: 3.0363991
• Molar Refractivity: 110.3676 cm^3
• Polarizability: 42.675617 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds