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

• ChemBase ID: 211594
• Molecular Formular: C14H14N2O4S
• Molecular Mass: 306.33696
• Monoisotopic Mass: 306.06742794
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)N[C@H](C(=O)O)C)cccc3
• Canonical SMILES: OC(=O)[C@@H](NC(=O)[C@@H]1CSC2N1C(=O)c1c2cccc1)C
• InChI: InChI=1S/C14H14N2O4S/c1-7(14(19)20)15-11(17)10-6-21-13-9-5-3-2-4-8(9)12(18)16(10)13/h2-5,7,10,13H,6H2,1H3,(H,15,17)(H,19,20)/t7-,10-,13?/m0/s1
• InChIKey: VFXAXQFWZWULTE-YFYYTBNFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267504
• PubChem CID: 16403954

CALCULATED PROPERTIES

• Acid pKa: 3.338653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4115455
• LogD (pH = 7.4): -2.6830542
• Log P: 0.73456955
• Molar Refractivity: 76.7472 cm^3
• Polarizability: 29.4768 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