(2R)-3-amino-2-[(1H-indol-3-yl)methyl]propanoic acid

• ChemBase ID: 810138
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: C(=O)([C@H](Cc1c[nH]c2c1cccc2)CN)O
• Canonical SMILES: NC[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H14N2O2/c13-6-8(12(15)16)5-9-7-14-11-4-2-1-3-10(9)11/h1-4,7-8,14H,5-6,13H2,(H,15,16)/t8-/m1/s1
• InChIKey: DCANZKNKGZKOKH-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-amino-2-[(1H-indol-3-yl)methyl]propanoic acid
• IUPAC Traditional name: (2R)-3-amino-2-(1H-indol-3-ylmethyl)propanoic acid
• Synonyms: (R)-2-AMINOMETHYL-3-(1H-INDOL-3-YL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.152656
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.96856815
• LogD (pH = 7.4): -0.9536873
• Log P: -0.9535624
• Molar Refractivity: 61.0598 cm^3
• Polarizability: 24.936728 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%