2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-ethylsulfanylbutanoic acid

C23H24N2O5S — CID 108766812

IUPAC2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(NC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O)C(=O)O
InChIInChI=1S/C23H24N2O5S/c1-4-31-10-9-18(23(29)30)24-20(26)15-7-8-16-17(12-15)22(28)25(21(16)27)19-11-13(2)5-6-14(19)3/h5-8,11-12,18H,4,9-10H2,1-3H3,(H,24,26)(H,29,30)
InChIKeyLSDAFWACCCULDL-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.43
Rot. Bonds8

About 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-ethylsulfanylbutanoic acid

2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-ethylsulfanylbutanoic acid (PubChem CID 108766812) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-ethylsulfanylbutanoic acid
PubChem CID108766812
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(NC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O)C(=O)O
InChIInChI=1S/C23H24N2O5S/c1-4-31-10-9-18(23(29)30)24-20(26)15-7-8-16-17(12-15)22(28)25(21(16)27)19-11-13(2)5-6-14(19)3/h5-8,11-12,18H,4,9-10H2,1-3H3,(H,24,26)(H,29,30)
InChIKeyLSDAFWACCCULDL-UHFFFAOYSA-N
XLogP3.43
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid
CID 108766780
2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119504031
5-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839777
2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide
CID 119433889
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
N-(2-amino-2-methylpropyl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119630318
N-(2,4-dichlorophenyl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26720485
2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide
CID 46797351
3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid
CID 108767656
N-[(3-chlorophenyl)methyl]-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9401718
4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid
CID 108766775
2-(2,5-dimethylphenyl)-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 40589292

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-ethylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-ethylsulfanylbutanoic acid (CID 108766812) is 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-ethylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-ethylsulfanylbutanoic acid is CCSCCC(NC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O)C(=O)O.
What is the InChIKey of 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-ethylsulfanylbutanoic acid?
The InChIKey is LSDAFWACCCULDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-4-31-10-9-18(23(29)30)24-20(26)15-7-8-16-17(12-15)22(28)25(21(16)27)19-11-13(2)5-6-14(19)3/h5-8,11-12,18H,4,9-10H2,1-3H3,(H,24,26)(H,29,30).
What are the key properties of 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-ethylsulfanylbutanoic acid?
2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-ethylsulfanylbutanoic acid has a molecular weight of 440.52 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 108766812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).