(2S)-3-(1H-indol-3-yl)-2-{2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetamido}propanoic acid

• ChemBase ID: 221512
• Molecular Formular: C23H21N3O4S
• Molecular Mass: 435.49554
• Monoisotopic Mass: 435.12527717
• SMILES: c1(nc(CC(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)cs1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1scc(n1)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H21N3O4S/c1-30-20-9-5-3-7-17(20)22-25-15(13-31-22)11-21(27)26-19(23(28)29)10-14-12-24-18-8-4-2-6-16(14)18/h2-9,12-13,19,24H,10-11H2,1H3,(H,26,27)(H,28,29)/t19-/m0/s1
• InChIKey: RUYHOQSAHIXKLV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-{2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetamido}propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-{2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetamido}propanoic acid

Database IDs

• PubChem SID: 164277422
• PubChem CID: 29147531

CALCULATED PROPERTIES

• Acid pKa: 4.186055
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4055483
• LogD (pH = 7.4): 0.69579303
• Log P: 3.7413056
• Molar Refractivity: 126.7697 cm^3
• Polarizability: 46.61906 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds