benzyl 2-[(2R)-2-amino-3-methylbutanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride

• ChemBase ID: 797628
• Molecular Formular: C22H27ClN2O3
• Molecular Mass: 402.91438
• Monoisotopic Mass: 402.17102041
• SMILES: Cl.c1cc2c(cc1)CC(N(C2)C(=O)[C@@H](C(C)C)N)C(=O)OCc1ccccc1
• Canonical SMILES: CC([C@H](C(=O)N1Cc2ccccc2CC1C(=O)OCc1ccccc1)N)C.Cl
• InChI: InChI=1S/C22H26N2O3.ClH/c1-15(2)20(23)21(25)24-13-18-11-7-6-10-17(18)12-19(24)22(26)27-14-16-8-4-3-5-9-16;/h3-11,15,19-20H,12-14,23H2,1-2H3;1H/t19?,20-;/m1./s1
• InChIKey: WQZKTGMHLDJLKO-TVEITMRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-[(2R)-2-amino-3-methylbutanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
• IUPAC Traditional name: benzyl 2-[(2R)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate hydrochloride
• Synonyms: L-N-Valyl-L-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid benzyl ester hydrochloride

Database IDs

• CAS Number: 166169-15-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55513036
• LogD (pH = 7.4): 2.1402357
• Log P: 3.273862
• Molar Refractivity: 104.2423 cm^3
• Polarizability: 41.100624 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%