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

• ChemBase ID: 221461
• Molecular Formular: C22H18BrN3O3S
• Molecular Mass: 484.36562
• Monoisotopic Mass: 483.02522445
• SMILES: n1c(scc1CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)c1cc(Br)ccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1csc(n1)c1cccc(c1)Br
• InChI: InChI=1S/C22H18BrN3O3S/c23-15-5-3-4-13(8-15)21-25-16(12-30-21)10-20(27)26-19(22(28)29)9-14-11-24-18-7-2-1-6-17(14)18/h1-8,11-12,19,24H,9-10H2,(H,26,27)(H,28,29)/t19-/m0/s1
• InChIKey: LAYSXONAXKMGOF-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277371
• PubChem CID: 29147406

CALCULATED PROPERTIES

• Acid pKa: 4.2391863
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3800395
• LogD (pH = 7.4): 1.6570898
• Log P: 4.6677294
• Molar Refractivity: 127.9293 cm^3
• Polarizability: 46.82292 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