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

• ChemBase ID: 219401
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(N1Cc2c(CC1)cccc2)N[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C16H22N2O3/c1-3-11(2)14(15(19)20)17-16(21)18-9-8-12-6-4-5-7-13(12)10-18/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,21)(H,19,20)/t11?,14-/m0/s1
• InChIKey: YHUYCAOZTWOCCU-IAXJKZSUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275311
• PubChem CID: 16409304

CALCULATED PROPERTIES

• Acid pKa: 4.076352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0140369
• LogD (pH = 7.4): -0.66328675
• Log P: 2.4503675
• Molar Refractivity: 79.93 cm^3
• Polarizability: 30.87701 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds