2-[3-(1H-indol-3-yl)propanamido]-3-sulfanylpropanoic acid

• ChemBase ID: 213181
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NC(C(=O)O)CS
• Canonical SMILES: SCC(C(=O)O)NC(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H16N2O3S/c17-13(16-12(8-20)14(18)19)6-5-9-7-15-11-4-2-1-3-10(9)11/h1-4,7,12,15,20H,5-6,8H2,(H,16,17)(H,18,19)
• InChIKey: GBPIVZDFCNFOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-indol-3-yl)propanamido]-3-sulfanylpropanoic acid
• IUPAC Traditional name: 2-[3-(1H-indol-3-yl)propanamido]-3-sulfanylpropanoic acid

Database IDs

• PubChem SID: 164269091
• PubChem CID: 4966766

CALCULATED PROPERTIES

• Acid pKa: 3.9608421
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.119233385
• LogD (pH = 7.4): -1.5156332
• Log P: 1.6663578
• Molar Refractivity: 78.0768 cm^3
• Polarizability: 31.351185 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds