2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid

C15H20N2O3 — CID 104558852

IUPAC2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid
SMILESCC(C)(CNC(=O)c1cccc2c1CCNC2)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-15(2,14(19)20)9-17-13(18)12-5-3-4-10-8-16-7-6-11(10)12/h3-5,16H,6-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLOKFFOSRZXHBGE-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.17
Rot. Bonds4

About 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid

2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid (PubChem CID 104558852) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid
PubChem CID104558852
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid
SMILESCC(C)(CNC(=O)c1cccc2c1CCNC2)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-15(2,14(19)20)9-17-13(18)12-5-3-4-10-8-16-7-6-11(10)12/h3-5,16H,6-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLOKFFOSRZXHBGE-UHFFFAOYSA-N
XLogP1.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 113426614
N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558061
N-[3-(dimethylamino)-3-oxopropyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558154
N-(1-amino-2-methyl-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558339
N-[(1-methylcyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558596
N-(5-hydroxypentyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 107317575
N-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558148
N-(2-hydroxy-2-methylpropyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558764
N-[1-(hydroxymethyl)cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558513
N-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557984
2-[1-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)cyclobutyl]acetic acid
CID 104558779
N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558476

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid (CID 104558852) is 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid is CC(C)(CNC(=O)c1cccc2c1CCNC2)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid?
The InChIKey is LOKFFOSRZXHBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-15(2,14(19)20)9-17-13(18)12-5-3-4-10-8-16-7-6-11(10)12/h3-5,16H,6-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid?
2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid is sourced from PubChem (CID 104558852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).