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

• ChemBase ID: 210969
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)O)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C16H18N2O4S/c1-8(15(21)22)17-12(19)11-16(2,3)23-14-10-7-5-4-6-9(10)13(20)18(11)14/h4-8,11,14H,1-3H3,(H,17,19)(H,21,22)/t8-,11+,14?/m0/s1
• InChIKey: ZYKIRSKDFLPXJW-UFWNAEBSSA-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}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}propanoic acid

Database IDs

• PubChem SID: 164266879
• PubChem CID: 16403584

CALCULATED PROPERTIES

• Acid pKa: 3.4847775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.62623745
• LogD (pH = 7.4): -1.9998056
• Log P: 1.3800727
• Molar Refractivity: 85.7486 cm^3
• Polarizability: 33.134525 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds