(2S)-3-methyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]pentanoic acid hydrochloride

• ChemBase ID: 212546
• Molecular Formular: C16H23ClN2O3
• Molecular Mass: 326.81842
• Monoisotopic Mass: 326.13972029
• SMILES: N(C(=O)[C@H]1NCc2c(C1)cccc2)[C@H](C(=O)O)C(CC)C.Cl
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@H]1NCc2c(C1)cccc2)C.Cl
• InChI: InChI=1S/C16H22N2O3.ClH/c1-3-10(2)14(16(20)21)18-15(19)13-8-11-6-4-5-7-12(11)9-17-13;/h4-7,10,13-14,17H,3,8-9H2,1-2H3,(H,18,19)(H,20,21);1H/t10?,13-,14-;/m0./s1
• InChIKey: VBAQFAXIDXORLN-KKCYFNRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]pentanoic acid hydrochloride
• IUPAC Traditional name: (2S)-3-methyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]pentanoic acid hydrochloride

Database IDs

• PubChem SID: 164268456
• PubChem CID: 44666427

CALCULATED PROPERTIES

• Acid pKa: 3.77566
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.41273466
• LogD (pH = 7.4): -0.5184887
• Log P: -0.41174757
• Molar Refractivity: 79.3395 cm^3
• Polarizability: 31.2608 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds