4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid

C17H25NO3 — CID 82349643

IUPAC4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid
SMILESCCCCNC(CCC(=O)O)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C17H25NO3/c1-4-5-10-18-15(8-9-16(19)20)17(21)14-11-12(2)6-7-13(14)3/h6-7,11,15,18H,4-5,8-10H2,1-3H3,(H,19,20)
InChIKeyQHCTXAOFANEJSM-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.11
Rot. Bonds9

About 4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid

4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid (PubChem CID 82349643) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid
PubChem CID82349643
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid
SMILESCCCCNC(CCC(=O)O)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C17H25NO3/c1-4-5-10-18-15(8-9-16(19)20)17(21)14-11-12(2)6-7-13(14)3/h6-7,11,15,18H,4-5,8-10H2,1-3H3,(H,19,20)
InChIKeyQHCTXAOFANEJSM-UHFFFAOYSA-N
XLogP3.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82349573
4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid
CID 82120212
4-(butylamino)-5-methoxy-5-oxopentanoic acid
CID 174549322
4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid
CID 120689364
5-[(2,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 82009424
methyl 4-(butylamino)-5-oxo-5-phenylpentanoate
CID 82347398
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
CID 81110365
methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate
CID 82349658
1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one
CID 43801300
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid?
The IUPAC name of 4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid (CID 82349643) is 4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid?
The canonical SMILES for 4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid is CCCCNC(CCC(=O)O)C(=O)c1cc(C)ccc1C.
What is the InChIKey of 4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid?
The InChIKey is QHCTXAOFANEJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-5-10-18-15(8-9-16(19)20)17(21)14-11-12(2)6-7-13(14)3/h6-7,11,15,18H,4-5,8-10H2,1-3H3,(H,19,20).
What are the key properties of 4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid?
4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 82349643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).