(2S)-2-[2-(5-methoxy-1H-indol-1-yl)acetamido]propanoic acid

• ChemBase ID: 222310
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C14H16N2O4/c1-9(14(18)19)15-13(17)8-16-6-5-10-7-11(20-2)3-4-12(10)16/h3-7,9H,8H2,1-2H3,(H,15,17)(H,18,19)/t9-/m0/s1
• InChIKey: AZDGRLGDDAABIF-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(5-methoxy-1H-indol-1-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(5-methoxyindol-1-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164278220
• PubChem CID: 39377928

CALCULATED PROPERTIES

• Acid pKa: 3.8830712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.54253954
• LogD (pH = 7.4): -2.142778
• Log P: 1.079477
• Molar Refractivity: 71.8864 cm^3
• Polarizability: 28.980453 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds