4-[(4-hexanoylbenzoyl)amino]butanoic acid

C17H23NO4 — CID 174552698

IUPAC4-[(4-hexanoylbenzoyl)amino]butanoic acid
SMILESCCCCCC(=O)c1ccc(C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-2-3-4-6-15(19)13-8-10-14(11-9-13)17(22)18-12-5-7-16(20)21/h8-11H,2-7,12H2,1H3,(H,18,22)(H,20,21)
InChIKeyVPEJKBDRGRDRFN-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.04
Rot. Bonds10

About 4-[(4-hexanoylbenzoyl)amino]butanoic acid

4-[(4-hexanoylbenzoyl)amino]butanoic acid (PubChem CID 174552698) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[(4-hexanoylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-hexanoylbenzoyl)amino]butanoic acid
PubChem CID174552698
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-[(4-hexanoylbenzoyl)amino]butanoic acid
SMILESCCCCCC(=O)c1ccc(C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-2-3-4-6-15(19)13-8-10-14(11-9-13)17(22)18-12-5-7-16(20)21/h8-11H,2-7,12H2,1H3,(H,18,22)(H,20,21)
InChIKeyVPEJKBDRGRDRFN-UHFFFAOYSA-N
XLogP3.04
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.04
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-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid
CID 70541790
4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid
CID 119352901
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
CID 131885807
CID 131885807
4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid
CID 70178074
4-[[4-(dimethylamino)benzoyl]amino]butanoic acid
CID 10658325
7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793
7-[[4-(dimethylcarbamoyl)benzoyl]amino]heptanoic acid
CID 119350798

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hexanoylbenzoyl)amino]butanoic acid?
The IUPAC name of 4-[(4-hexanoylbenzoyl)amino]butanoic acid (CID 174552698) is 4-[(4-hexanoylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-hexanoylbenzoyl)amino]butanoic acid?
The canonical SMILES for 4-[(4-hexanoylbenzoyl)amino]butanoic acid is CCCCCC(=O)c1ccc(C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[(4-hexanoylbenzoyl)amino]butanoic acid?
The InChIKey is VPEJKBDRGRDRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-3-4-6-15(19)13-8-10-14(11-9-13)17(22)18-12-5-7-16(20)21/h8-11H,2-7,12H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 4-[(4-hexanoylbenzoyl)amino]butanoic acid?
4-[(4-hexanoylbenzoyl)amino]butanoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hexanoylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 174552698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).