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

• ChemBase ID: 213521
• Molecular Formular: C19H21ClN2O3
• Molecular Mass: 360.83464
• Monoisotopic Mass: 360.12407022
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: OC(=O)[C@@H](NC(=O)[C@H]1NCc2c(C1)cccc2)Cc1ccccc1.Cl
• InChI: InChI=1S/C19H20N2O3.ClH/c22-18(16-11-14-8-4-5-9-15(14)12-20-16)21-17(19(23)24)10-13-6-2-1-3-7-13;/h1-9,16-17,20H,10-12H2,(H,21,22)(H,23,24);1H/t16-,17-;/m0./s1
• InChIKey: IRCLOLPPIWGODE-QJHJCNPRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269431
• PubChem CID: 44666211

CALCULATED PROPERTIES

• Acid pKa: 3.6864698
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.089104556
• LogD (pH = 7.4): -0.19604012
• Log P: -0.08896478
• Molar Refractivity: 90.3619 cm^3
• Polarizability: 35.32306 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds