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

• ChemBase ID: 215070
• Molecular Formular: C16H18N2O4S2
• Molecular Mass: 366.45512
• Monoisotopic Mass: 366.07079907
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)O)CS)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: SC[C@@H](C(=O)O)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C16H18N2O4S2/c1-16(2)11(12(19)17-10(7-23)15(21)22)18-13(20)8-5-3-4-6-9(8)14(18)24-16/h3-6,10-11,14,23H,7H2,1-2H3,(H,17,19)(H,21,22)/t10-,11+,14?/m0/s1
• InChIKey: AXPVWECFESKBBZ-VJDHTCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-sulfanylpropanoic acid
• IUPAC Traditional name: (2R)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-sulfanylpropanoic acid

Database IDs

• PubChem SID: 164270980
• PubChem CID: 16405713

CALCULATED PROPERTIES

• Acid pKa: 3.4675562
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5942351
• LogD (pH = 7.4): -1.957099
• Log P: 1.4286247
• Molar Refractivity: 93.4749 cm^3
• Polarizability: 36.19589 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