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

• ChemBase ID: 213010
• Molecular Formular: C15H21ClN2O3
• Molecular Mass: 312.79184
• Monoisotopic Mass: 312.12407022
• SMILES: N(C(=O)[C@H]1NCc2c(C1)cccc2)[C@@H](C(=O)O)C(C)C.Cl
• Canonical SMILES: CC([C@H](C(=O)O)NC(=O)[C@H]1NCc2c(C1)cccc2)C.Cl
• InChI: InChI=1S/C15H20N2O3.ClH/c1-9(2)13(15(19)20)17-14(18)12-7-10-5-3-4-6-11(10)8-16-12;/h3-6,9,12-13,16H,7-8H2,1-2H3,(H,17,18)(H,19,20);1H/t12-,13+;/m0./s1
• InChIKey: JVEVCGYTVFIODM-JHEYCYPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268920
• PubChem CID: 44664380

CALCULATED PROPERTIES

• Acid pKa: 3.7238352
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.85768586
• LogD (pH = 7.4): -0.96415544
• Log P: -0.85721177
• Molar Refractivity: 74.7385 cm^3
• Polarizability: 29.422857 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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