3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid

C17H22N2O3 — CID 82321171

IUPAC3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid
SMILESCCC(CC)C(=O)N(CC(C)C(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C17H22N2O3/c1-4-14(5-2)16(20)19(11-12(3)17(21)22)15-8-6-7-13(9-15)10-18/h6-9,12,14H,4-5,11H2,1-3H3,(H,21,22)
InChIKeyLWZOIVVAMJQLCZ-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.05
Rot. Bonds7

About 3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid

3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid (PubChem CID 82321171) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid
PubChem CID82321171
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid
SMILESCCC(CC)C(=O)N(CC(C)C(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C17H22N2O3/c1-4-14(5-2)16(20)19(11-12(3)17(21)22)15-8-6-7-13(9-15)10-18/h6-9,12,14H,4-5,11H2,1-3H3,(H,21,22)
InChIKeyLWZOIVVAMJQLCZ-UHFFFAOYSA-N
XLogP3.05
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid
CID 82330795
3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62852593
N-(3-cyanophenyl)-N,2-dimethylpentanamide
CID 55151892
3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid
CID 82330810
2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid
CID 82321053
2-(3-cyano-N-methylanilino)-N,N-diethylpropanamide
CID 62982606
2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid
CID 21217896
2-amino-N-(3-cyanophenyl)-N-methylpropanamide
CID 62981812
N-(3-cyanophenyl)-N,4-dimethylpentanamide
CID 60588260
2-(N-acetyl-3-cyanoanilino)-N-ethyl-N-phenylacetamide
CID 113180925
3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid
CID 82321380
3-(N-(2-methoxyacetyl)-3-methylanilino)-2-methylpropanoic acid
CID 82321836

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid (CID 82321171) is 3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid is CCC(CC)C(=O)N(CC(C)C(=O)O)c1cccc(C#N)c1.
What is the InChIKey of 3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid?
The InChIKey is LWZOIVVAMJQLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-14(5-2)16(20)19(11-12(3)17(21)22)15-8-6-7-13(9-15)10-18/h6-9,12,14H,4-5,11H2,1-3H3,(H,21,22).
What are the key properties of 3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid?
3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid has a molecular weight of 302.37 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82321171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).