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

• ChemBase ID: 221396
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)Cc1nc(sc1)C)C(=O)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)Cc1csc(n1)C
• InChI: InChI=1S/C17H17N3O3S/c1-10-19-12(9-24-10)7-16(21)20-15(17(22)23)6-11-8-18-14-5-3-2-4-13(11)14/h2-5,8-9,15,18H,6-7H2,1H3,(H,20,21)(H,22,23)
• InChIKey: XWCMERRKCDOBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277306
• PubChem CID: 42648798

CALCULATED PROPERTIES

• Acid pKa: 4.2968845
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6945104
• LogD (pH = 7.4): -1.0216856
• Log P: 1.7215123
• Molar Refractivity: 89.6456 cm^3
• Polarizability: 35.5946 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds