(2S)-3-(1H-indol-3-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanoic acid hydrochloride

• ChemBase ID: 213099
• Molecular Formular: C21H22ClN3O3
• Molecular Mass: 399.87068
• Monoisotopic Mass: 399.13496926
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)[C@H]1NCc2c(C1)cccc2)C(=O)O.Cl
• Canonical SMILES: O=C([C@H]1NCc2c(C1)cccc2)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C21H21N3O3.ClH/c25-20(18-9-13-5-1-2-6-14(13)11-23-18)24-19(21(26)27)10-15-12-22-17-8-4-3-7-16(15)17;/h1-8,12,18-19,22-23H,9-11H2,(H,24,25)(H,26,27);1H/t18-,19-;/m0./s1
• InChIKey: ODNFGGLOICHPJQ-HLRBRJAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanoic acid hydrochloride
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanoic acid hydrochloride

Database IDs

• PubChem SID: 164269009
• PubChem CID: 44663989

CALCULATED PROPERTIES

• Acid pKa: 3.7527232
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.010115107
• LogD (pH = 7.4): -0.09596601
• Log P: 0.010867718
• Molar Refractivity: 101.4484 cm^3
• Polarizability: 40.526604 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds