3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid

C22H20Cl2N4O5 — CID 121399109

IUPAC3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid
SMILESCCOC(=O)c1ccc(C(CNC(=O)c2c(Cl)cc(-n3cnc(C)n3)cc2Cl)C(=O)O)cc1
InChIInChI=1S/C22H20Cl2N4O5/c1-3-33-22(32)14-6-4-13(5-7-14)16(21(30)31)10-25-20(29)19-17(23)8-15(9-18(19)24)28-11-26-12(2)27-28/h4-9,11,16H,3,10H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyBTRVQGKLAOMZHD-UHFFFAOYSA-N
MW491.33 g/mol
LogP3.66
Rot. Bonds8

About 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid

3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid (PubChem CID 121399109) has the molecular formula C22H20Cl2N4O5 and a molecular weight of 491.33 g/mol. Its IUPAC name is 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid
PubChem CID121399109
Molecular FormulaC22H20Cl2N4O5
Molecular Weight491.33 g/mol
Exact Mass490.08
IUPAC Name3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid
SMILESCCOC(=O)c1ccc(C(CNC(=O)c2c(Cl)cc(-n3cnc(C)n3)cc2Cl)C(=O)O)cc1
InChIInChI=1S/C22H20Cl2N4O5/c1-3-33-22(32)14-6-4-13(5-7-14)16(21(30)31)10-25-20(29)19-17(23)8-15(9-18(19)24)28-11-26-12(2)27-28/h4-9,11,16H,3,10H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyBTRVQGKLAOMZHD-UHFFFAOYSA-N
XLogP3.66
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid?
The IUPAC name of 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid (CID 121399109) is 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid.
What is the SMILES notation for 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid?
The canonical SMILES for 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid is CCOC(=O)c1ccc(C(CNC(=O)c2c(Cl)cc(-n3cnc(C)n3)cc2Cl)C(=O)O)cc1.
What is the InChIKey of 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid?
The InChIKey is BTRVQGKLAOMZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O5/c1-3-33-22(32)14-6-4-13(5-7-14)16(21(30)31)10-25-20(29)19-17(23)8-15(9-18(19)24)28-11-26-12(2)27-28/h4-9,11,16H,3,10H2,1-2H3,(H,25,29)(H,30,31).
What are the key properties of 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid?
3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid has a molecular weight of 491.33 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid is sourced from PubChem (CID 121399109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).