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

• ChemBase ID: 119827
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(N1Cc2c(CC1)cccc2)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H22N2O3/c1-11(2)14(15(19)21-3)17-16(20)18-9-8-12-6-4-5-7-13(12)10-18/h4-7,11,14H,8-10H2,1-3H3,(H,17,20)/t14-/m0/s1
• InChIKey: GDCXJLSZACPJJZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107933
• PubChem CID: 17571576

CALCULATED PROPERTIES

• Acid pKa: 14.8192005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1516929
• LogD (pH = 7.4): 2.1516929
• Log P: 2.1516929
• Molar Refractivity: 80.0981 cm^3
• Polarizability: 31.126652 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds