(2S)-N-[(2-methoxyphenyl)methyl]-4-(methylsulfanyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamide hydrochloride

• ChemBase ID: 212580
• Molecular Formular: C23H30ClN3O3S
• Molecular Mass: 464.0206
• Monoisotopic Mass: 463.16964052
• SMILES: C(=O)(N[C@H](C(=O)NCc1c(OC)cccc1)CCSC)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1ccccc1OC)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C23H29N3O3S.ClH/c1-29-21-10-6-5-9-18(21)15-25-22(27)19(11-12-30-2)26-23(28)20-13-16-7-3-4-8-17(16)14-24-20;/h3-10,19-20,24H,11-15H2,1-2H3,(H,25,27)(H,26,28);1H/t19-,20-;/m0./s1
• InChIKey: YWRRQLCUDWXXOM-FKLPMGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2-methoxyphenyl)methyl]-4-(methylsulfanyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamide hydrochloride
• IUPAC Traditional name: (2S)-N-[(2-methoxyphenyl)methyl]-4-(methylsulfanyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamide hydrochloride

Database IDs

• PubChem SID: 164268490
• PubChem CID: 44666848

CALCULATED PROPERTIES

• Acid pKa: 12.498128
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.31471062
• LogD (pH = 7.4): 1.9660845
• Log P: 2.3598673
• Molar Refractivity: 120.6263 cm^3
• Polarizability: 47.122 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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