methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 243404
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](C(=O)OC)N
• Canonical SMILES: COC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C12H14N2O2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6,13H2,1H3/t10-/m1/s1
• InChIKey: KCUNTYMNJVXYKZ-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
• Synonyms: methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate

Database IDs

• MDL Number: MFCD08669786
• PubChem SID: 164299314
• PubChem CID: 168016

CALCULATED PROPERTIES

• Acid pKa: 16.14567
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.10108825
• LogD (pH = 7.4): 1.1988137
• Log P: 1.3222711
• Molar Refractivity: 60.9719 cm^3
• Polarizability: 25.196924 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.969

Product Information

• Purity: 95%