(2S)-1-[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 212613
• Molecular Formular: C18H20N2O4S
• Molecular Mass: 360.4274
• Monoisotopic Mass: 360.11437813
• SMILES: N12[C@H](C(=O)N3[C@H](C(=O)O)CCC3)C(SC1c1c(C2=O)cccc1)(C)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C18H20N2O4S/c1-18(2)13(15(22)19-9-5-8-12(19)17(23)24)20-14(21)10-6-3-4-7-11(10)16(20)25-18/h3-4,6-7,12-13,16H,5,8-9H2,1-2H3,(H,23,24)/t12-,13+,16?/m0/s1
• InChIKey: ADLQHGOSJQKJRI-FTLRAWMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164268523
• PubChem CID: 16404560

CALCULATED PROPERTIES

• Acid pKa: 3.5143096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32518002
• LogD (pH = 7.4): -1.7183263
• Log P: 1.6527383
• Molar Refractivity: 93.4377 cm^3
• Polarizability: 36.081116 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds