(2R)-3-(1H-indol-3-yl)-2-[2-(2-phenyl-1,3-thiazol-4-yl)acetamido]propanoic acid

• ChemBase ID: 221395
• Molecular Formular: C22H19N3O3S
• Molecular Mass: 405.46956
• Monoisotopic Mass: 405.11471248
• SMILES: n1c(scc1CC(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C22H19N3O3S/c26-20(11-16-13-29-21(24-16)14-6-2-1-3-7-14)25-19(22(27)28)10-15-12-23-18-9-5-4-8-17(15)18/h1-9,12-13,19,23H,10-11H2,(H,25,26)(H,27,28)/t19-/m1/s1
• InChIKey: WYYCUXZUXHVWDV-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(1H-indol-3-yl)-2-[2-(2-phenyl-1,3-thiazol-4-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2R)-3-(1H-indol-3-yl)-2-[2-(2-phenyl-1,3-thiazol-4-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164277305
• PubChem CID: 29147248

CALCULATED PROPERTIES

• Acid pKa: 4.2674713
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6379192
• LogD (pH = 7.4): 0.90824455
• Log P: 3.8989768
• Molar Refractivity: 120.3065 cm^3
• Polarizability: 44.094273 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds