2-amino-3-[5-(benzyloxy)-1H-indol-3-yl]propanoic acid

• ChemBase ID: 53613
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: c1(c2c([nH]c1)ccc(c2)OCc1ccccc1)CC(C(=O)O)N
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cc(OCc1ccccc1)cc2)N
• InChI: InChI=1S/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-7-6-14(9-15(13)17)23-11-12-4-2-1-3-5-12/h1-7,9-10,16,20H,8,11,19H2,(H,21,22)
• InChIKey: DFGNDJBYANKHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[5-(benzyloxy)-1H-indol-3-yl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[5-(benzyloxy)-1H-indol-3-yl]propanoic acid
• Synonyms: DL-5-BENZYLOXYTRIPTOPHAN; 5-(Benzyloxy)tryptophan; 5-Benzyloxy-DL-tryptophan; 5-BENZYLOXY-DL-TRYPTOPHAN

Database IDs

• CAS Number: 6383-70-6; 1956-25-8
• EC Number: 228-980-7
• MDL Number: MFCD00037968
• PubChem SID: 162058376; 24891637
• PubChem CID: 97908

CALCULATED PROPERTIES

• Acid pKa: 2.0971665
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.48075753
• LogD (pH = 7.4): 0.47701982
• Log P: 0.4807476
• Molar Refractivity: 87.2786 cm^3
• Polarizability: 35.205364 Å^3
• Polar Surface Area: 88.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow crystalline

Safety Information

• Storage Condition: 0°C, Desiccate
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Classification: Rare Derivatives of Natural Compounds

DETAILS

MP Biomedicals - 05202274

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150453

Crystalline