4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]propyl]amino]butanoic acid

C23H27Cl3N2O3 — CID 10184650

IUPAC4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]propyl]amino]butanoic acid
SMILESCC(c1ccc(Cl)cc1)N(CCCNC(=O)Cc1c(Cl)cccc1Cl)CCCC(=O)O
InChIInChI=1S/C23H27Cl3N2O3/c1-16(17-8-10-18(24)11-9-17)28(13-3-7-23(30)31)14-4-12-27-22(29)15-19-20(25)5-2-6-21(19)26/h2,5-6,8-11,16H,3-4,7,12-15H2,1H3,(H,27,29)(H,30,31)
InChIKeyHXQZZLFPCFGSLY-UHFFFAOYSA-N
MW485.84 g/mol
LogP5.62
Rot. Bonds12

About 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]propyl]amino]butanoic acid

4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]propyl]amino]butanoic acid (PubChem CID 10184650) has the molecular formula C23H27Cl3N2O3 and a molecular weight of 485.84 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]propyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]propyl]amino]butanoic acid
PubChem CID10184650
Molecular FormulaC23H27Cl3N2O3
Molecular Weight485.84 g/mol
Exact Mass484.11
IUPAC Name4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]propyl]amino]butanoic acid
SMILESCC(c1ccc(Cl)cc1)N(CCCNC(=O)Cc1c(Cl)cccc1Cl)CCCC(=O)O
InChIInChI=1S/C23H27Cl3N2O3/c1-16(17-8-10-18(24)11-9-17)28(13-3-7-23(30)31)14-4-12-27-22(29)15-19-20(25)5-2-6-21(19)26/h2,5-6,8-11,16H,3-4,7,12-15H2,1H3,(H,27,29)(H,30,31)
InChIKeyHXQZZLFPCFGSLY-UHFFFAOYSA-N
XLogP5.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.84
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid
CID 10183727
5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid
CID 104682499
2-(2-chloro-6-fluorophenyl)-N-[3-(dimethylamino)propyl]acetamide
CID 132964109
2-(2-chloro-6-fluorophenyl)-N-(5-chloro-4-methylpentyl)acetamide
CID 106156758
N-(3-aminobutyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 63253339
2-(2,6-dichlorophenyl)-N-[2-(ethylamino)ethyl]acetamide
CID 119509040
3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid
CID 43092444
2-(2,6-dichlorophenyl)-N-(2-phenylsulfanylethyl)acetamide
CID 4255523
3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 65057352
4-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003499
N-[1-(4-chlorophenyl)ethyl]-3-[(2-phenylacetyl)amino]propanamide
CID 134036301
4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid
CID 122014118

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]propyl]amino]butanoic acid?
The IUPAC name of 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]propyl]amino]butanoic acid (CID 10184650) is 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]propyl]amino]butanoic acid.
What is the SMILES notation for 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]propyl]amino]butanoic acid?
The canonical SMILES for 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]propyl]amino]butanoic acid is CC(c1ccc(Cl)cc1)N(CCCNC(=O)Cc1c(Cl)cccc1Cl)CCCC(=O)O.
What is the InChIKey of 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]propyl]amino]butanoic acid?
The InChIKey is HXQZZLFPCFGSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl3N2O3/c1-16(17-8-10-18(24)11-9-17)28(13-3-7-23(30)31)14-4-12-27-22(29)15-19-20(25)5-2-6-21(19)26/h2,5-6,8-11,16H,3-4,7,12-15H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]propyl]amino]butanoic acid?
4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]propyl]amino]butanoic acid has a molecular weight of 485.84 g/mol, XLogP of 5.62, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]propyl]amino]butanoic acid is sourced from PubChem (CID 10184650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).