2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate

C22H22N2O6-2 — CID 6982576

IUPAC2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate
SMILESCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCC)c(C(=O)[O-])c2)cc1C(=O)[O-]
InChIInChI=1S/C22H24N2O6/c1-3-5-19(25)23-17-9-7-13(11-15(17)21(27)28)14-8-10-18(16(12-14)22(29)30)24-20(26)6-4-2/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/p-2
InChIKeyBOORNHVHNLYANI-UHFFFAOYSA-L
MW410.43 g/mol
LogP1.56
Rot. Bonds9

About 2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate

2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate (PubChem CID 6982576) has the molecular formula C22H22N2O6-2 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate.

Molecular Properties

Compound Name2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate
PubChem CID6982576
Molecular FormulaC22H22N2O6-2
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate
SMILESCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCC)c(C(=O)[O-])c2)cc1C(=O)[O-]
InChIInChI=1S/C22H24N2O6/c1-3-5-19(25)23-17-9-7-13(11-15(17)21(27)28)14-8-10-18(16(12-14)22(29)30)24-20(26)6-4-2/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/p-2
InChIKeyBOORNHVHNLYANI-UHFFFAOYSA-L
XLogP1.56
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(butanoylamino)-4,5-dimethoxybenzoate
CID 7165151
5-bromo-2-(3-carboxylatopropanoylamino)benzoate
CID 7039982
N-[2-methyl-5-(4-methylphenyl)phenyl]butanamide
CID 170112868
N-(2-ethyl-4-hydroxyphenyl)butanamide
CID 143294453
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
N-(2-chloro-4-hydroxyphenyl)butanamide
CID 64789093
5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate
CID 7353711
5-bromo-2-(butanoylamino)benzamide
CID 12989236
N-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide
CID 91745988
N-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide
CID 102081724
4-(2-butanoylhydrazinyl)-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 5199281
5-phenyl-2-(propanoylamino)benzoic acid
CID 155717934

Frequently Asked Questions

What is the IUPAC name of 2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate?
The IUPAC name of 2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate (CID 6982576) is 2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate.
What is the SMILES notation for 2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate?
The canonical SMILES for 2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate is CCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCC)c(C(=O)[O-])c2)cc1C(=O)[O-].
What is the InChIKey of 2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate?
The InChIKey is BOORNHVHNLYANI-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H24N2O6/c1-3-5-19(25)23-17-9-7-13(11-15(17)21(27)28)14-8-10-18(16(12-14)22(29)30)24-20(26)6-4-2/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/p-2.
What are the key properties of 2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate?
2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate has a molecular weight of 410.43 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate is sourced from PubChem (CID 6982576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).