(2S)-2-[3-(5-methoxy-1H-indol-1-yl)propanamido]propanoic acid

• ChemBase ID: 221754
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C15H18N2O4/c1-10(15(19)20)16-14(18)6-8-17-7-5-11-9-12(21-2)3-4-13(11)17/h3-5,7,9-10H,6,8H2,1-2H3,(H,16,18)(H,19,20)/t10-/m0/s1
• InChIKey: FYHZCCHNMYKNPM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(5-methoxy-1H-indol-1-yl)propanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[3-(5-methoxyindol-1-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164277664
• PubChem CID: 29148151

CALCULATED PROPERTIES

• Acid pKa: 3.942952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24783467
• LogD (pH = 7.4): -1.8743819
• Log P: 1.3164897
• Molar Refractivity: 76.5858 cm^3
• Polarizability: 30.818617 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds