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

• ChemBase ID: 212065
• Molecular Formular: C13H17ClN2O3
• Molecular Mass: 284.73868
• Monoisotopic Mass: 284.09277009
• SMILES: N1[C@H](C(=O)NCCC(=O)O)Cc2c(C1)cccc2.Cl
• Canonical SMILES: OC(=O)CCNC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C13H16N2O3.ClH/c16-12(17)5-6-14-13(18)11-7-9-3-1-2-4-10(9)8-15-11;/h1-4,11,15H,5-8H2,(H,14,18)(H,16,17);1H/t11-;/m0./s1
• InChIKey: XFTMGGOUJSVHQA-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267975
• PubChem CID: 52994142

CALCULATED PROPERTIES

• Acid pKa: 3.9510622
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.074916
• LogD (pH = 7.4): -2.1775656
• Log P: -2.0716743
• Molar Refractivity: 65.9484 cm^3
• Polarizability: 25.750284 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: Rare Derivatives of Natural Compounds