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

• ChemBase ID: 211378
• Molecular Formular: C18H19ClN2O3
• Molecular Mass: 346.80806
• Monoisotopic Mass: 346.10842016
• SMILES: N(C(=O)[C@H]1NCc2c(C1)cccc2)[C@@H](C(=O)O)c1ccccc1.Cl
• Canonical SMILES: O=C([C@H]1NCc2c(C1)cccc2)N[C@H](c1ccccc1)C(=O)O.Cl
• InChI: InChI=1S/C18H18N2O3.ClH/c21-17(15-10-13-8-4-5-9-14(13)11-19-15)20-16(18(22)23)12-6-2-1-3-7-12;/h1-9,15-16,19H,10-11H2,(H,20,21)(H,22,23);1H/t15-,16+;/m0./s1
• InChIKey: UZESNFZYRLNHCM-IDVLALEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267288
• PubChem CID: 44666089

CALCULATED PROPERTIES

• Acid pKa: 3.540054
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.37856355
• LogD (pH = 7.4): -0.48709658
• Log P: -0.37949586
• Molar Refractivity: 85.6069 cm^3
• Polarizability: 33.478474 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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