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

• ChemBase ID: 222996
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(ccc2c1cccc2)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(Cn1ccc2c1cccc2)N[C@H](C(=O)O)C
• InChI: InChI=1S/C13H14N2O3/c1-9(13(17)18)14-12(16)8-15-7-6-10-4-2-3-5-11(10)15/h2-7,9H,8H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1
• InChIKey: VCIJMXANKNMVSH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278906
• PubChem CID: 45490625

CALCULATED PROPERTIES

• Acid pKa: 4.0683804
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20680359
• LogD (pH = 7.4): -1.8813972
• Log P: 1.2371482
• Molar Refractivity: 65.4232 cm^3
• Polarizability: 26.453007 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