2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid

C22H18Cl2N2O4 — CID 20779281

IUPAC2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N(Cc1ccc[n+]([O-])c1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18Cl2N2O4/c23-17-8-9-18(19(24)12-17)21(27)26(14-16-7-4-10-25(30)13-16)20(22(28)29)11-15-5-2-1-3-6-15/h1-10,12-13,20H,11,14H2,(H,28,29)
InChIKeyZNJDRRQIWBPUMA-UHFFFAOYSA-N
MW445.30 g/mol
LogP3.97
Rot. Bonds7

About 2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid

2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid (PubChem CID 20779281) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is 2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid
PubChem CID20779281
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC Name2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N(Cc1ccc[n+]([O-])c1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18Cl2N2O4/c23-17-8-9-18(19(24)12-17)21(27)26(14-16-7-4-10-25(30)13-16)20(22(28)29)11-15-5-2-1-3-6-15/h1-10,12-13,20H,11,14H2,(H,28,29)
InChIKeyZNJDRRQIWBPUMA-UHFFFAOYSA-N
XLogP3.97
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid
CID 10140527
(2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 504677
3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid
CID 22490115
tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 20779317
2-[[5-(1-benzofuran-2-yl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490155
2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid
CID 22490144
(2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 142192624
2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490239
(2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 10187549
(2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 10186266
tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate
CID 20779311
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid (CID 20779281) is 2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N(Cc1ccc[n+]([O-])c1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZNJDRRQIWBPUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c23-17-8-9-18(19(24)12-17)21(27)26(14-16-7-4-10-25(30)13-16)20(22(28)29)11-15-5-2-1-3-6-15/h1-10,12-13,20H,11,14H2,(H,28,29).
What are the key properties of 2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid?
2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid has a molecular weight of 445.30 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 20779281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).