2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid

C16H24N2O4 — CID 20793429

IUPAC2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid
SMILESCCOCNc1ccc(NC(=O)C(C)(C)CC)c(C(=O)O)c1
InChIInChI=1S/C16H24N2O4/c1-5-16(3,4)15(21)18-13-8-7-11(17-10-22-6-2)9-12(13)14(19)20/h7-9,17H,5-6,10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyPUSCKTNSTLADIZ-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.17
Rot. Bonds8

About 2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid

2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid (PubChem CID 20793429) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid
PubChem CID20793429
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid
SMILESCCOCNc1ccc(NC(=O)C(C)(C)CC)c(C(=O)O)c1
InChIInChI=1S/C16H24N2O4/c1-5-16(3,4)15(21)18-13-8-7-11(17-10-22-6-2)9-12(13)14(19)20/h7-9,17H,5-6,10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyPUSCKTNSTLADIZ-UHFFFAOYSA-N
XLogP3.17
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid
CID 55178842
2-(2,2-dimethylbutanoylamino)-4,5-difluorobenzoic acid
CID 62867491
4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid
CID 55102860
3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid
CID 62947405
N-(4-bromo-2-methylphenyl)-2,2-dimethylbutanamide
CID 4634905
2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid
CID 55176919
2-(2,2-dimethylbutanoylamino)benzamide
CID 3914045
5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid
CID 113307660
N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid
CID 20731155
N-(2-bromo-5-methylphenyl)-2,2-dimethylbutanamide
CID 82706728
5-methyl-2-(3-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 106330638

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid?
The IUPAC name of 2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid (CID 20793429) is 2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid.
What is the SMILES notation for 2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid?
The canonical SMILES for 2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid is CCOCNc1ccc(NC(=O)C(C)(C)CC)c(C(=O)O)c1.
What is the InChIKey of 2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid?
The InChIKey is PUSCKTNSTLADIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-5-16(3,4)15(21)18-13-8-7-11(17-10-22-6-2)9-12(13)14(19)20/h7-9,17H,5-6,10H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid?
2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid has a molecular weight of 308.38 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid is sourced from PubChem (CID 20793429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).