2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid

C17H20N2O3 — CID 120533419

IUPAC2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1nccc2ccccc12)C(=O)O
InChIInChI=1S/C17H20N2O3/c1-3-17(4-2,16(21)22)11-19-15(20)14-13-8-6-5-7-12(13)9-10-18-14/h5-10H,3-4,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyJMCLTILKCANCBQ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.86
Rot. Bonds6

About 2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid

2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid (PubChem CID 120533419) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid
PubChem CID120533419
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1nccc2ccccc12)C(=O)O
InChIInChI=1S/C17H20N2O3/c1-3-17(4-2,16(21)22)11-19-15(20)14-13-8-6-5-7-12(13)9-10-18-14/h5-10H,3-4,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyJMCLTILKCANCBQ-UHFFFAOYSA-N
XLogP2.86
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]butanoic acid
CID 113308420
N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide
CID 113294924
N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide
CID 106140221
2-ethyl-2-[(1H-indazole-3-carbonylamino)methyl]butanoic acid
CID 115429770
N-tert-butylisoquinoline-1-carboxamide
CID 62046176
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide
CID 103681634
N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide
CID 113275584
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
2-ethyl-2-[[(2-methylpyridine-3-carbonyl)amino]methyl]butanoic acid
CID 115429550
N-(2-hydroxy-2-thiophen-2-ylpropyl)isoquinoline-1-carboxamide
CID 111441944
2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
CID 66166243
2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 114037105

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid (CID 120533419) is 2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid is CCC(CC)(CNC(=O)c1nccc2ccccc12)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid?
The InChIKey is JMCLTILKCANCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-17(4-2,16(21)22)11-19-15(20)14-13-8-6-5-7-12(13)9-10-18-14/h5-10H,3-4,11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid?
2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid has a molecular weight of 300.36 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid is sourced from PubChem (CID 120533419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).