3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid

C26H23Cl3N2O5 — CID 142911033

IUPAC3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid
SMILESCCc1cc(Cl)cc(CN(C(=O)Oc2cc(Cl)cc(Cl)c2)c2ccc(C(=O)NCCC(=O)O)cc2)c1
InChIInChI=1S/C26H23Cl3N2O5/c1-2-16-9-17(11-19(27)10-16)15-31(26(35)36-23-13-20(28)12-21(29)14-23)22-5-3-18(4-6-22)25(34)30-8-7-24(32)33/h3-6,9-14H,2,7-8,15H2,1H3,(H,30,34)(H,32,33)
InChIKeyXOUNADJUWAGDFZ-UHFFFAOYSA-N
MW549.84 g/mol
LogP6.62
Rot. Bonds9

About 3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid

3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid (PubChem CID 142911033) has the molecular formula C26H23Cl3N2O5 and a molecular weight of 549.84 g/mol. Its IUPAC name is 3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid
PubChem CID142911033
Molecular FormulaC26H23Cl3N2O5
Molecular Weight549.84 g/mol
Exact Mass548.07
IUPAC Name3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid
SMILESCCc1cc(Cl)cc(CN(C(=O)Oc2cc(Cl)cc(Cl)c2)c2ccc(C(=O)NCCC(=O)O)cc2)c1
InChIInChI=1S/C26H23Cl3N2O5/c1-2-16-9-17(11-19(27)10-16)15-31(26(35)36-23-13-20(28)12-21(29)14-23)22-5-3-18(4-6-22)25(34)30-8-7-24(32)33/h3-6,9-14H,2,7-8,15H2,1H3,(H,30,34)(H,32,33)
InChIKeyXOUNADJUWAGDFZ-UHFFFAOYSA-N
XLogP6.62
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.84
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[(3-chloro-5-methylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid
CID 67489388
3-[[4-[dibenzofuran-2-yloxycarbonyl-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]benzoyl]amino]propanoic acid
CID 142910982
3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 58626801
N-[2-(N-acetyl-4-ethylanilino)ethyl]-4-chlorobenzamide
CID 113058431
(3,5-dichlorophenyl) N-benzyl-N-(4-cyclohexylphenyl)carbamate
CID 141030166
3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 58995089
3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 18347008
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-ethylbenzamide
CID 134039912
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
dimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate
CID 26683660
3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid
CID 142911032
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid (CID 142911033) is 3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid is CCc1cc(Cl)cc(CN(C(=O)Oc2cc(Cl)cc(Cl)c2)c2ccc(C(=O)NCCC(=O)O)cc2)c1.
What is the InChIKey of 3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid?
The InChIKey is XOUNADJUWAGDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl3N2O5/c1-2-16-9-17(11-19(27)10-16)15-31(26(35)36-23-13-20(28)12-21(29)14-23)22-5-3-18(4-6-22)25(34)30-8-7-24(32)33/h3-6,9-14H,2,7-8,15H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid?
3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid has a molecular weight of 549.84 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142911033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).