2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid

C16H21NO4 — CID 120687054

IUPAC2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid
SMILESCCC(NC(=O)CCC(=O)c1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C16H21NO4/c1-4-13(16(20)21)17-15(19)8-7-14(18)12-9-10(2)5-6-11(12)3/h5-6,9,13H,4,7-8H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyOJKVSJDAFYTXCF-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.25
Rot. Bonds7

About 2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid

2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid (PubChem CID 120687054) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid
PubChem CID120687054
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid
SMILESCCC(NC(=O)CCC(=O)c1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C16H21NO4/c1-4-13(16(20)21)17-15(19)8-7-14(18)12-9-10(2)5-6-11(12)3/h5-6,9,13H,4,7-8H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyOJKVSJDAFYTXCF-UHFFFAOYSA-N
XLogP2.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 119359794
4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid
CID 120689364
N-(2-amino-2-oxo-1-phenylethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 51315387
4-(2,5-dimethylphenyl)-4-oxo-N-[1-[4-(propanoylamino)phenyl]ethyl]butanamide
CID 46432968
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43387165
4-(2,5-dimethylphenyl)-N-(3-hydroxybutyl)-4-oxobutanamide
CID 111428870
N-(2-amino-2-methylpropyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 119628325
5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid
CID 120689942
3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 108796062
4-(2,5-dimethylphenyl)-N-(4-methyl-2-pyridinyl)-4-oxobutanamide
CID 24538133
2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 108795992
2-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187462

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid (CID 120687054) is 2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid is CCC(NC(=O)CCC(=O)c1cc(C)ccc1C)C(=O)O.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid?
The InChIKey is OJKVSJDAFYTXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-13(16(20)21)17-15(19)8-7-14(18)12-9-10(2)5-6-11(12)3/h5-6,9,13H,4,7-8H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid?
2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 120687054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).