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

C17H23NO4 — CID 120689364

IUPAC4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid
SMILESCc1ccc(C)c(C(=O)CCC(=O)NC(C)CCC(=O)O)c1
InChIInChI=1S/C17H23NO4/c1-11-4-5-12(2)14(10-11)15(19)7-8-16(20)18-13(3)6-9-17(21)22/h4-5,10,13H,6-9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyMYEPICAHNYBCJD-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.64
Rot. Bonds8

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

4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid (PubChem CID 120689364) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid
PubChem CID120689364
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid
SMILESCc1ccc(C)c(C(=O)CCC(=O)NC(C)CCC(=O)O)c1
InChIInChI=1S/C17H23NO4/c1-11-4-5-12(2)14(10-11)15(19)7-8-16(20)18-13(3)6-9-17(21)22/h4-5,10,13H,6-9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyMYEPICAHNYBCJD-UHFFFAOYSA-N
XLogP2.64
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.64
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
2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 120687054
4-(2,5-dimethylphenyl)-N-(3-hydroxybutyl)-4-oxobutanamide
CID 111428870
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
5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid
CID 82854155
5-[(2,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 82009424
4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid
CID 82120212
N-(2-amino-2-methylpropyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 119628325
(4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid
CID 95359084
4-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308129
5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid
CID 120689942

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid?
The IUPAC name of 4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid (CID 120689364) is 4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid.
What is the SMILES notation for 4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid?
The canonical SMILES for 4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid is Cc1ccc(C)c(C(=O)CCC(=O)NC(C)CCC(=O)O)c1.
What is the InChIKey of 4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid?
The InChIKey is MYEPICAHNYBCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-11-4-5-12(2)14(10-11)15(19)7-8-16(20)18-13(3)6-9-17(21)22/h4-5,10,13H,6-9H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid?
4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid is sourced from PubChem (CID 120689364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).