(2S)-2-[2-(2-methyl-1H-indol-1-yl)acetamido]propanoic acid

• ChemBase ID: 223392
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: n1(c(cc2c1cccc2)C)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(Cn1c(C)cc2c1cccc2)N[C@H](C(=O)O)C
• InChI: InChI=1S/C14H16N2O3/c1-9-7-11-5-3-4-6-12(11)16(9)8-13(17)15-10(2)14(18)19/h3-7,10H,8H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1
• InChIKey: QWQBJCZNRBLUHL-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2-methyl-1H-indol-1-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(2-methylindol-1-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164279302
• PubChem CID: 49652194

CALCULATED PROPERTIES

• Acid pKa: 4.1307497
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.052279495
• LogD (pH = 7.4): -1.6426482
• Log P: 1.4367095
• Molar Refractivity: 70.5729 cm^3
• Polarizability: 28.214481 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds