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

• ChemBase ID: 212135
• Molecular Formular: C22H19N3O4S
• Molecular Mass: 421.46896
• Monoisotopic Mass: 421.1096271
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)cccc3
• Canonical SMILES: OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CSC2N1C(=O)c1c2cccc1
• InChI: InChI=1S/C22H19N3O4S/c26-19(18-11-30-21-15-7-2-1-6-14(15)20(27)25(18)21)24-17(22(28)29)9-12-10-23-16-8-4-3-5-13(12)16/h1-8,10,17-18,21,23H,9,11H2,(H,24,26)(H,28,29)/t17-,18-,21?/m0/s1
• InChIKey: RKDKEAOOWFFDMO-GAOSQQNJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268045
• PubChem CID: 16404275

CALCULATED PROPERTIES

• Acid pKa: 3.6226387
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.61614275
• LogD (pH = 7.4): -0.8453483
• Log P: 2.4896579
• Molar Refractivity: 112.4527 cm^3
• Polarizability: 44.176888 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds