2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid

C14H19NO4 — CID 102706169

IUPAC2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid
SMILESCCCC(OC(=O)c1cc(N)c(C)cc1C)C(=O)O
InChIInChI=1S/C14H19NO4/c1-4-5-12(13(16)17)19-14(18)10-7-11(15)9(3)6-8(10)2/h6-7,12H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyICKDWOSHKXAXOR-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.30
Rot. Bonds5

About 2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid

2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid (PubChem CID 102706169) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid.

Molecular Properties

Compound Name2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid
PubChem CID102706169
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid
SMILESCCCC(OC(=O)c1cc(N)c(C)cc1C)C(=O)O
InChIInChI=1S/C14H19NO4/c1-4-5-12(13(16)17)19-14(18)10-7-11(15)9(3)6-8(10)2/h6-7,12H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyICKDWOSHKXAXOR-UHFFFAOYSA-N
XLogP2.30
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-4-chlorobenzoyl)oxypentanoic acid
CID 83049782
2-(3,5-diaminobenzoyl)oxypentanoic acid
CID 83048881
2-(4-amino-2-fluorobenzoyl)oxypentanoic acid
CID 83048771
(1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate
CID 83039780
1-cyanoethyl 5-amino-2,4-dimethylbenzoate
CID 104538515
2-methoxyethyl 5-amino-2,4-dimethylbenzoate
CID 104538496
2-propylsulfonylethyl 5-amino-2,4-dimethylbenzoate
CID 106728906
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
2-methylpentyl 3-amino-4-methylbenzoate
CID 62265210
tert-butyl 5-amino-2,4-dimethylbenzoate
CID 102706046
2-(2-amino-5-methoxybenzoyl)oxybutanoic acid
CID 64663412
pentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate
CID 103724570

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid?
The IUPAC name of 2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid (CID 102706169) is 2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid.
What is the SMILES notation for 2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid?
The canonical SMILES for 2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid is CCCC(OC(=O)c1cc(N)c(C)cc1C)C(=O)O.
What is the InChIKey of 2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid?
The InChIKey is ICKDWOSHKXAXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-5-12(13(16)17)19-14(18)10-7-11(15)9(3)6-8(10)2/h6-7,12H,4-5,15H2,1-3H3,(H,16,17).
What are the key properties of 2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid?
2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid is sourced from PubChem (CID 102706169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).