2-amino-3-[6-(benzyloxy)-1H-indol-3-yl]propanoic acid

• ChemBase ID: 107884
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: NC(Cc1c[nH]c2c1ccc(OCc1ccccc1)c2)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1ccc(c2)OCc1ccccc1)N
• InChI: InChI=1S/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-9-14(6-7-15(13)17)23-11-12-4-2-1-3-5-12/h1-7,9-10,16,20H,8,11,19H2,(H,21,22)
• InChIKey: CIIAXGODDHHBDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[6-(benzyloxy)-1H-indol-3-yl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[6-(benzyloxy)-1H-indol-3-yl]propanoic acid
• Synonyms: DL-6-BENZYLOXYTRYPTOPHAN

Database IDs

• CAS Number: 67607-63-0
• PubChem SID: 162088334
• PubChem CID: 616743

CALCULATED PROPERTIES

• Polarizability: 35.205032 Å^3
• Polar Surface Area: 88.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 2.0009336
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.48072374
• LogD (pH = 7.4): 0.47681051
• Log P: 0.48069033
• Molar Refractivity: 87.2786 cm^3

DETAILS

MP Biomedicals - 05205316

MP Biomedicals Rare Chemical collection