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

• ChemBase ID: 213431
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)N[C@H](C(=O)O)C(C)C)cccc3
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)[C@@H]1CSC2N1C(=O)c1c2cccc1)C
• InChI: InChI=1S/C16H18N2O4S/c1-8(2)12(16(21)22)17-13(19)11-7-23-15-10-6-4-3-5-9(10)14(20)18(11)15/h3-6,8,11-12,15H,7H2,1-2H3,(H,17,19)(H,21,22)/t11-,12-,15?/m0/s1
• InChIKey: LXBVBFJMDGMTLK-GYZKLXCISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269341
• PubChem CID: 16405044

CALCULATED PROPERTIES

• Acid pKa: 3.4808187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38804427
• LogD (pH = 7.4): -1.7589622
• Log P: 1.6220647
• Molar Refractivity: 85.7428 cm^3
• Polarizability: 33.132637 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