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

C25H21Cl3N2O5 — CID 67489388

IUPAC3-[[4-[(3-chloro-5-methylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid
SMILESCc1cc(Cl)cc(CN(C(=O)Oc2cc(Cl)cc(Cl)c2)c2ccc(C(=O)NCCC(=O)O)cc2)c1
InChIInChI=1S/C25H21Cl3N2O5/c1-15-8-16(10-18(26)9-15)14-30(25(34)35-22-12-19(27)11-20(28)13-22)21-4-2-17(3-5-21)24(33)29-7-6-23(31)32/h2-5,8-13H,6-7,14H2,1H3,(H,29,33)(H,31,32)
InChIKeyWJNUDJDDRANCKK-UHFFFAOYSA-N
MW535.81 g/mol
LogP6.37
Rot. Bonds8

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

3-[[4-[(3-chloro-5-methylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid (PubChem CID 67489388) has the molecular formula C25H21Cl3N2O5 and a molecular weight of 535.81 g/mol. Its IUPAC name is 3-[[4-[(3-chloro-5-methylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(3-chloro-5-methylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid
PubChem CID67489388
Molecular FormulaC25H21Cl3N2O5
Molecular Weight535.81 g/mol
Exact Mass534.05
IUPAC Name3-[[4-[(3-chloro-5-methylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid
SMILESCc1cc(Cl)cc(CN(C(=O)Oc2cc(Cl)cc(Cl)c2)c2ccc(C(=O)NCCC(=O)O)cc2)c1
InChIInChI=1S/C25H21Cl3N2O5/c1-15-8-16(10-18(26)9-15)14-30(25(34)35-22-12-19(27)11-20(28)13-22)21-4-2-17(3-5-21)24(33)29-7-6-23(31)32/h2-5,8-13H,6-7,14H2,1H3,(H,29,33)(H,31,32)
InChIKeyWJNUDJDDRANCKK-UHFFFAOYSA-N
XLogP6.37
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.81
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[[4-[(3-chloro-5-ethylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid
CID 142911033
3-[[4-[dibenzofuran-2-yloxycarbonyl-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]benzoyl]amino]propanoic acid
CID 142910982
3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930209
3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18679913
(3,5-dichlorophenyl) N-benzyl-N-(4-cyclohexylphenyl)carbamate
CID 141030166
N-[2-(N-acetyl-3,5-dichloroanilino)ethyl]-4-methylbenzamide
CID 113063724
3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 18347008
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 59122996
3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20770309
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane
CID 161429632
3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 58995089

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-chloro-5-methylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(3-chloro-5-methylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid (CID 67489388) is 3-[[4-[(3-chloro-5-methylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(3-chloro-5-methylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(3-chloro-5-methylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid is Cc1cc(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-methylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid?
The InChIKey is WJNUDJDDRANCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3N2O5/c1-15-8-16(10-18(26)9-15)14-30(25(34)35-22-12-19(27)11-20(28)13-22)21-4-2-17(3-5-21)24(33)29-7-6-23(31)32/h2-5,8-13H,6-7,14H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 3-[[4-[(3-chloro-5-methylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid?
3-[[4-[(3-chloro-5-methylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid has a molecular weight of 535.81 g/mol, XLogP of 6.37, 8 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-methylphenyl)methyl-(3,5-dichlorophenoxy)carbonylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67489388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).