2-[(Z)-[(2R)-1-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-oxopentylidene]amino]oxyacetic acid

C20H20Cl2N2O4 — CID 172932321

IUPAC2-[(Z)-[(2R)-1-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-oxopentylidene]amino]oxyacetic acid
SMILESN/C(=N\OCC(=O)O)[C@@H](CC(=O)Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl2N2O4/c21-16-5-1-13(2-6-16)9-15(20(23)24-28-12-19(26)27)11-18(25)10-14-3-7-17(22)8-4-14/h1-8,15H,9-12H2,(H2,23,24)(H,26,27)/t15-/m1/s1
InChIKeyJRFWTNRXTZYTNI-OAHLLOKOSA-N
MW423.30 g/mol
LogP3.73
Rot. Bonds10

About 2-[(Z)-[(2R)-1-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-oxopentylidene]amino]oxyacetic acid

2-[(Z)-[(2R)-1-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-oxopentylidene]amino]oxyacetic acid (PubChem CID 172932321) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is 2-[(Z)-[(2R)-1-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-oxopentylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(Z)-[(2R)-1-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-oxopentylidene]amino]oxyacetic acid
PubChem CID172932321
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Name2-[(Z)-[(2R)-1-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-oxopentylidene]amino]oxyacetic acid
SMILESN/C(=N\OCC(=O)O)[C@@H](CC(=O)Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl2N2O4/c21-16-5-1-13(2-6-16)9-15(20(23)24-28-12-19(26)27)11-18(25)10-14-3-7-17(22)8-4-14/h1-8,15H,9-12H2,(H2,23,24)(H,26,27)/t15-/m1/s1
InChIKeyJRFWTNRXTZYTNI-OAHLLOKOSA-N
XLogP3.73
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanimidamide
CID 172955925
(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide
CID 172927360
(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide
CID 172927359
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
(2R)-2-benzyl-5-(4-bromophenyl)-4-oxopentanamide
CID 147604512
1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one
CID 162097105
3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoic acid
CID 53431404
4-(4-chlorophenyl)-3-hydroxybutanamide
CID 70557750
2-(1,3-diphenylpropan-2-ylideneamino)oxyacetic acid
CID 12642600
1,3-bis[4-(4-chlorophenyl)phenyl]propan-2-one
CID 141275371
1-(4-chlorophenyl)-3-hydroxypropan-2-one
CID 12071752

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(2R)-1-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-oxopentylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(Z)-[(2R)-1-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-oxopentylidene]amino]oxyacetic acid (CID 172932321) is 2-[(Z)-[(2R)-1-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-oxopentylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(Z)-[(2R)-1-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-oxopentylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(Z)-[(2R)-1-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-oxopentylidene]amino]oxyacetic acid is N/C(=N\OCC(=O)O)[C@@H](CC(=O)Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(Z)-[(2R)-1-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-oxopentylidene]amino]oxyacetic acid?
The InChIKey is JRFWTNRXTZYTNI-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4/c21-16-5-1-13(2-6-16)9-15(20(23)24-28-12-19(26)27)11-18(25)10-14-3-7-17(22)8-4-14/h1-8,15H,9-12H2,(H2,23,24)(H,26,27)/t15-/m1/s1.
What are the key properties of 2-[(Z)-[(2R)-1-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-oxopentylidene]amino]oxyacetic acid?
2-[(Z)-[(2R)-1-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-oxopentylidene]amino]oxyacetic acid has a molecular weight of 423.30 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(2R)-1-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-oxopentylidene]amino]oxyacetic acid is sourced from PubChem (CID 172932321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).