(2S)-2-amino-3-(4-methoxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 291939
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: O=C(O)[C@@H](N)Cc1c[nH]c2c1c(OC)ccc2
• Canonical SMILES: COc1cccc2c1c(c[nH]2)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C12H14N2O3/c1-17-10-4-2-3-9-11(10)7(6-14-9)5-8(13)12(15)16/h2-4,6,8,14H,5,13H2,1H3,(H,15,16)/t8-/m0/s1
• InChIKey: VYXPKRIKQJEAOO-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-methoxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(4-methoxy-1H-indol-3-yl)propanoic acid
• Synonyms: (S)-2-Amino-3-(4-methoxy-1H-indol-3-yl)propanoic acid

Database IDs

• CAS Number: 406938-53-2
• PubChem SID: 180677470
• PubChem CID: 11218550

CALCULATED PROPERTIES

• Acid pKa: 2.2622123
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2435721
• LogD (pH = 7.4): -1.2476326
• Log P: -1.2435478
• Molar Refractivity: 62.666 cm^3
• Polarizability: 25.606373 Å^3
• Polar Surface Area: 88.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%