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

• ChemBase ID: 119826
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(N1Cc2c(CC1)cccc2)N[C@H](C(=O)OC)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)OC)NC(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C17H24N2O3/c1-4-12(2)15(16(20)22-3)18-17(21)19-10-9-13-7-5-6-8-14(13)11-19/h5-8,12,15H,4,9-11H2,1-3H3,(H,18,21)/t12?,15-/m0/s1
• InChIKey: NNMIXCYAZIILED-CVRLYYSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-methyl-2-[(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]pentanoate
• IUPAC Traditional name: methyl (2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
• Synonyms: (2S,3R)-methyl 3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-2-carboxamido)pentanoate

Database IDs

• PubChem SID: 162107932
• PubChem CID: 17571575

CALCULATED PROPERTIES

• Acid pKa: 14.866427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5962615
• LogD (pH = 7.4): 2.5962615
• Log P: 2.5962615
• Molar Refractivity: 84.6991 cm^3
• Polarizability: 32.964993 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds