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

C15H20N2O3 — CID 65261957

IUPAC4-[methyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CNCc2ccccc21
InChIInChI=1S/C15H20N2O3/c1-17(8-4-7-14(18)19)15(20)13-10-16-9-11-5-2-3-6-12(11)13/h2-3,5-6,13,16H,4,7-10H2,1H3,(H,18,19)
InChIKeyJYMYUAZOBBQQAJ-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.20
Rot. Bonds5

About 4-[methyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]butanoic acid

4-[methyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]butanoic acid (PubChem CID 65261957) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[methyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]butanoic acid
PubChem CID65261957
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-[methyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CNCc2ccccc21
InChIInChI=1S/C15H20N2O3/c1-17(8-4-7-14(18)19)15(20)13-10-16-9-11-5-2-3-6-12(11)13/h2-3,5-6,13,16H,4,7-10H2,1H3,(H,18,19)
InChIKeyJYMYUAZOBBQQAJ-UHFFFAOYSA-N
XLogP1.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-propyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260840
2-[cyclopropyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]acetic acid
CID 65262150
2-[2-methylpropyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]acetic acid
CID 65262446
N-cyclopropyl-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262335
4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid
CID 124687576
N,N-bis(cyclopropylmethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262216
N-methyl-N-(4-methylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260376
N-butan-2-yl-N-ethyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260889
N-(1-methoxypropan-2-yl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262336
4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
CID 99845719
N-(2-hydroxyethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396917
1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one
CID 116573369

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[methyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]butanoic acid (CID 65261957) is 4-[methyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)C1CNCc2ccccc21.
What is the InChIKey of 4-[methyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]butanoic acid?
The InChIKey is JYMYUAZOBBQQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-17(8-4-7-14(18)19)15(20)13-10-16-9-11-5-2-3-6-12(11)13/h2-3,5-6,13,16H,4,7-10H2,1H3,(H,18,19).
What are the key properties of 4-[methyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]butanoic acid?
4-[methyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]butanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 65261957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).