3-[(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]propanoic acid

• ChemBase ID: 273229
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: N1(C(=O)NCCC(=O)O)Cc2c(CC1)cccc2
• Canonical SMILES: OC(=O)CCNC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C13H16N2O3/c16-12(17)5-7-14-13(18)15-8-6-10-3-1-2-4-11(10)9-15/h1-4H,5-9H2,(H,14,18)(H,16,17)
• InChIKey: RRDCSSJPQZOUPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]propanoic acid
• IUPAC Traditional name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoic acid
• Synonyms: 3-[(1,2,3,4-tetrahydroisoquinolin-2-yl)carbonylamino]propanoic acid

Database IDs

• MDL Number: MFCD10011924
• PubChem SID: 164329139
• PubChem CID: 28510614

CALCULATED PROPERTIES

• Acid pKa: 4.250084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48485366
• LogD (pH = 7.4): -2.21221
• Log P: 0.786552
• Molar Refractivity: 66.5389 cm^3
• Polarizability: 25.371845 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%