(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 286883
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: O=C(O)[C@@H](N)Cc1c[nH]c2c1cc(OC)cc2
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1
• InChIKey: KVNPSKDDJARYKK-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 5-methoxytryptophan
• Synonyms: (S)-2-Amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid

Database IDs

• CAS Number: 25197-96-0
• MDL Number: MFCD01074513
• PubChem SID: 180672414
• PubChem CID: 151018

CALCULATED PROPERTIES

• Acid pKa: 2.21585
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2436495
• LogD (pH = 7.4): -1.2473348
• Log P: -1.2436286
• Molar Refractivity: 62.666 cm^3
• Polarizability: 25.60248 Å^3
• Polar Surface Area: 88.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%