(2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 213175
• Molecular Formular: C18H22N2O4S2
• Molecular Mass: 394.50828
• Monoisotopic Mass: 394.10209919
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)O)CCSC)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C18H22N2O4S2/c1-18(2)13(14(21)19-12(17(23)24)8-9-25-3)20-15(22)10-6-4-5-7-11(10)16(20)26-18/h4-7,12-13,16H,8-9H2,1-3H3,(H,19,21)(H,23,24)/t12-,13+,16?/m0/s1
• InChIKey: XRISFDHTBWORDB-FTLRAWMYSA-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}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164269085
• PubChem CID: 16404900

CALCULATED PROPERTIES

• Acid pKa: 3.5920906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12851007
• LogD (pH = 7.4): -1.3142844
• Log P: 2.031501
• Molar Refractivity: 102.8373 cm^3
• Polarizability: 39.861916 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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