2-[(dimethyl-1,3-thiazol-5-yl)formamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 221612
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: c1(C(=O)NC(C(=O)O)Cc2c[nH]c3c2cccc3)c(nc(s1)C)C
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C17H17N3O3S/c1-9-15(24-10(2)19-9)16(21)20-14(17(22)23)7-11-8-18-13-6-4-3-5-12(11)13/h3-6,8,14,18H,7H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: FGSNGDKRDOZNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethyl-1,3-thiazol-5-yl)formamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-[(dimethyl-1,3-thiazol-5-yl)formamido]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164277522
• PubChem CID: 42648853

CALCULATED PROPERTIES

• Acid pKa: 4.137382
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5110919
• LogD (pH = 7.4): -1.1838206
• Log P: 1.8950652
• Molar Refractivity: 90.3418 cm^3
• Polarizability: 35.320625 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds