4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid

C25H28N2O8 — CID 71092173

IUPAC4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid
SMILESCCC(C)Nc1cc(NC(=O)c2cc(C(=O)C(C)(C)C)c(C(=O)O)cc2C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C25H28N2O8/c1-6-12(2)26-14-7-13(22(30)31)8-15(9-14)27-21(29)17-10-16(20(28)25(3,4)5)18(23(32)33)11-19(17)24(34)35/h7-12,26H,6H2,1-5H3,(H,27,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyGOJZHXWIFLUAOT-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.47
Rot. Bonds9

About 4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid

4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid (PubChem CID 71092173) has the molecular formula C25H28N2O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is 4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid
PubChem CID71092173
Molecular FormulaC25H28N2O8
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Name4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid
SMILESCCC(C)Nc1cc(NC(=O)c2cc(C(=O)C(C)(C)C)c(C(=O)O)cc2C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C25H28N2O8/c1-6-12(2)26-14-7-13(22(30)31)8-15(9-14)27-21(29)17-10-16(20(28)25(3,4)5)18(23(32)33)11-19(17)24(34)35/h7-12,26H,6H2,1-5H3,(H,27,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyGOJZHXWIFLUAOT-UHFFFAOYSA-N
XLogP4.47
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 79694524
2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid
CID 89488713
2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid
CID 70908358
5-[(4-tert-butylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 17361859
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid
CID 102822580
5-(butan-2-ylamino)-N-(4-tert-butylphenyl)pyridine-2-carboxamide
CID 109181691
4-(2-methylbutan-2-ylcarbamoyl)-6-[[4-(2-methylbutan-2-yl)phenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 144585610
N-[4-(butan-2-ylamino)phenyl]-3,4-dimethylbenzamide
CID 112980469
5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 23390748
5-(butan-2-ylamino)-N-(4-methylphenyl)pyridine-3-carboxamide
CID 109225394
N-[4-(butan-2-ylamino)phenyl]-3,4-difluorobenzamide
CID 112980494

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid (CID 71092173) is 4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid is CCC(C)Nc1cc(NC(=O)c2cc(C(=O)C(C)(C)C)c(C(=O)O)cc2C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid?
The InChIKey is GOJZHXWIFLUAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O8/c1-6-12(2)26-14-7-13(22(30)31)8-15(9-14)27-21(29)17-10-16(20(28)25(3,4)5)18(23(32)33)11-19(17)24(34)35/h7-12,26H,6H2,1-5H3,(H,27,29)(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid?
4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid has a molecular weight of 484.51 g/mol, XLogP of 4.47, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 71092173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).