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

• ChemBase ID: 221909
• Molecular Formular: C25H25N3O3S
• Molecular Mass: 447.5493
• Monoisotopic Mass: 447.16166268
• SMILES: n1c(scc1CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1csc(n1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H25N3O3S/c1-15(2)16-7-9-17(10-8-16)24-27-19(14-32-24)12-23(29)28-22(25(30)31)11-18-13-26-21-6-4-3-5-20(18)21/h3-10,13-15,22,26H,11-12H2,1-2H3,(H,28,29)(H,30,31)/t22-/m0/s1
• InChIKey: UNSNHLHMJSQMSO-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277819
• PubChem CID: 29148564

CALCULATED PROPERTIES

• Acid pKa: 4.271281
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8861744
• LogD (pH = 7.4): 2.1557248
• Log P: 5.1439857
• Molar Refractivity: 134.4973 cm^3
• Polarizability: 49.541706 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds