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

• ChemBase ID: 213325
• Molecular Formular: C13H17ClN2O3
• Molecular Mass: 284.73868
• Monoisotopic Mass: 284.09277009
• SMILES: C(=O)(N[C@@H](C(=O)O)C)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: OC(=O)[C@H](NC(=O)[C@H]1NCc2c(C1)cccc2)C.Cl
• InChI: InChI=1S/C13H16N2O3.ClH/c1-8(13(17)18)15-12(16)11-6-9-4-2-3-5-10(9)7-14-11;/h2-5,8,11,14H,6-7H2,1H3,(H,15,16)(H,17,18);1H/t8-,11+;/m1./s1
• InChIKey: JKIYMJIOTYHTLT-NINOIYOQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269235
• PubChem CID: 44664590

CALCULATED PROPERTIES

• Acid pKa: 3.6096132
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7458842
• LogD (pH = 7.4): -1.8536582
• Log P: -1.746349
• Molar Refractivity: 65.7429 cm^3
• Polarizability: 25.750284 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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