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

• ChemBase ID: 224262
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: n1(ccc2c1cccc2)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C14H16N2O3/c1-10(14(18)19)15-13(17)7-9-16-8-6-11-4-2-3-5-12(11)16/h2-6,8,10H,7,9H2,1H3,(H,15,17)(H,18,19)/t10-/m0/s1
• InChIKey: ZUIXRTVHKJPOQV-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280172
• PubChem CID: 51052248

CALCULATED PROPERTIES

• Acid pKa: 4.039582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0026417708
• LogD (pH = 7.4): -1.6617675
• Log P: 1.4741609
• Molar Refractivity: 70.1226 cm^3
• Polarizability: 28.293932 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds