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

• ChemBase ID: 212102
• Molecular Formular: C16H18N2O4S2
• Molecular Mass: 366.45512
• Monoisotopic Mass: 366.07079907
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)N[C@@H](C(=O)O)CCSC)cccc3
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)[C@@H]1CSC2N1C(=O)c1c2cccc1
• InChI: InChI=1S/C16H18N2O4S2/c1-23-7-6-11(16(21)22)17-13(19)12-8-24-15-10-5-3-2-4-9(10)14(20)18(12)15/h2-5,11-12,15H,6-8H2,1H3,(H,17,19)(H,21,22)/t11-,12+,15?/m1/s1
• InChIKey: LFQJPEYSPBOGRQ-ZVORSSOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-(methylsulfanyl)-2-{[(3R)-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}butanoic acid
• IUPAC Traditional name: (2R)-4-(methylsulfanyl)-2-{[(3R)-5-oxo-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}butanoic acid

Database IDs

• PubChem SID: 164268012
• PubChem CID: 16404253

CALCULATED PROPERTIES

• Acid pKa: 3.4758646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.62886935
• LogD (pH = 7.4): -1.9964572
• Log P: 1.3859979
• Molar Refractivity: 93.8359 cm^3
• Polarizability: 36.197586 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds