(2S)-3-methyl-2-[(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]butanoic acid

• ChemBase ID: 219889
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: C(=O)(N1Cc2c(CC1)cccc2)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C15H20N2O3/c1-10(2)13(14(18)19)16-15(20)17-8-7-11-5-3-4-6-12(11)9-17/h3-6,10,13H,7-9H2,1-2H3,(H,16,20)(H,18,19)/t13-/m0/s1
• InChIKey: WGVTZUVFPDNJJE-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]butanoic acid
• IUPAC Traditional name: (2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164275799
• PubChem CID: 17571764

CALCULATED PROPERTIES

• Acid pKa: 4.0245247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5198471
• LogD (pH = 7.4): -1.1390364
• Log P: 2.0057988
• Molar Refractivity: 75.329 cm^3
• Polarizability: 29.040659 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds