ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate

C22H23ClN4O5 — CID 76530401

IUPACethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
SMILESCCOC(=O)C(O)CC(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cn(O)nn1
InChIInChI=1S/C22H23ClN4O5/c1-2-32-22(30)20(28)12-18(24-21(29)19-13-27(31)26-25-19)10-14-6-8-15(9-7-14)16-4-3-5-17(23)11-16/h3-9,11,13,18,20,28,31H,2,10,12H2,1H3,(H,24,29)
InChIKeyDVHWLFDNWHQEFR-UHFFFAOYSA-N
MW458.90 g/mol
LogP2.49
Rot. Bonds9

About ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate

ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate (PubChem CID 76530401) has the molecular formula C22H23ClN4O5 and a molecular weight of 458.90 g/mol. Its IUPAC name is ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
PubChem CID76530401
Molecular FormulaC22H23ClN4O5
Molecular Weight458.90 g/mol
Exact Mass458.14
IUPAC Nameethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
SMILESCCOC(=O)C(O)CC(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cn(O)nn1
InChIInChI=1S/C22H23ClN4O5/c1-2-32-22(30)20(28)12-18(24-21(29)19-13-27(31)26-25-19)10-14-6-8-15(9-7-14)16-4-3-5-17(23)11-16/h3-9,11,13,18,20,28,31H,2,10,12H2,1H3,(H,24,29)
InChIKeyDVHWLFDNWHQEFR-UHFFFAOYSA-N
XLogP2.49
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 160995634
ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
CID 175726629
acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 129016847
propan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 67976001
ethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid
CID 159357137
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[(2-ethoxyacetyl)amino]-2-hydroxypentanoic acid
CID 90387048
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]butanoate
CID 59607560
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid
CID 118311599
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate
CID 151983451

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate?
The IUPAC name of ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate (CID 76530401) is ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate.
What is the SMILES notation for ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate?
The canonical SMILES for ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate is CCOC(=O)C(O)CC(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cn(O)nn1.
What is the InChIKey of ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate?
The InChIKey is DVHWLFDNWHQEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5/c1-2-32-22(30)20(28)12-18(24-21(29)19-13-27(31)26-25-19)10-14-6-8-15(9-7-14)16-4-3-5-17(23)11-16/h3-9,11,13,18,20,28,31H,2,10,12H2,1H3,(H,24,29).
What are the key properties of ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate?
ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate has a molecular weight of 458.90 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate is sourced from PubChem (CID 76530401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).