octyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride

• ChemBase ID: 131476
• Molecular Formular: C19H29ClN2O2
• Molecular Mass: 352.89876
• Monoisotopic Mass: 352.19175586
• SMILES: CCCCCCCCOC(=O)C(Cc1c[nH]c2c1cccc2)N.Cl
• Canonical SMILES: CCCCCCCCOC(=O)C(Cc1c[nH]c2c1cccc2)N.Cl
• InChI: InChI=1S/C19H28N2O2.ClH/c1-2-3-4-5-6-9-12-23-19(22)17(20)13-15-14-21-18-11-8-7-10-16(15)18;/h7-8,10-11,14,17,21H,2-6,9,12-13,20H2,1H3;1H
• InChIKey: IASIBURGMIVLIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
• IUPAC Traditional name: octyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
• Synonyms: DL-Tryptophan octyl ester hydrochloride

Database IDs

• CAS Number: 6278-90-6
• MDL Number: MFCD00050620
• PubChem SID: 162225754
• PubChem CID: 14775220

CALCULATED PROPERTIES

• Acid pKa: 16.14567
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.001401
• LogD (pH = 7.4): 4.30107
• Log P: 4.4244447
• Molar Refractivity: 93.2495 cm^3
• Polarizability: 38.118347 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3