3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid

C17H25NO3 — CID 82320928

IUPAC3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid
SMILESCCCCC(=O)N(CC(C)C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C17H25NO3/c1-5-6-7-16(19)18(11-14(4)17(20)21)15-9-8-12(2)10-13(15)3/h8-10,14H,5-7,11H2,1-4H3,(H,20,21)
InChIKeyPFBLPQSDJFVYOL-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.55
Rot. Bonds7

About 3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid

3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid (PubChem CID 82320928) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid
PubChem CID82320928
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid
SMILESCCCCC(=O)N(CC(C)C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C17H25NO3/c1-5-6-7-16(19)18(11-14(4)17(20)21)15-9-8-12(2)10-13(15)3/h8-10,14H,5-7,11H2,1-4H3,(H,20,21)
InChIKeyPFBLPQSDJFVYOL-UHFFFAOYSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid
CID 82320825
3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320934
3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320927
2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid
CID 82323566
3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid
CID 82318042
3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317685
3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317845
3-(N-acetyl-2,4-dimethylanilino)-N-butyl-N-methylpropanamide
CID 113124190
N-(2,4-dimethylphenyl)-N-ethyl-2-methylpropanamide
CID 78853766
(2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 97324500
(2R)-2-(N-ethyl-2,4-dimethylanilino)propanoic acid
CID 125045140
2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
CID 50891733

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid (CID 82320928) is 3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid is CCCCC(=O)N(CC(C)C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid?
The InChIKey is PFBLPQSDJFVYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-6-7-16(19)18(11-14(4)17(20)21)15-9-8-12(2)10-13(15)3/h8-10,14H,5-7,11H2,1-4H3,(H,20,21).
What are the key properties of 3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid?
3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82320928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).