3-[[2-[(4-chlorophenyl)methyl]-2-ethylbutanoyl]amino]oxy-3-oxopropanoate

C16H19ClNO5- — CID 57374913

IUPAC3-[[2-[(4-chlorophenyl)methyl]-2-ethylbutanoyl]amino]oxy-3-oxopropanoate
SMILESCCC(CC)(Cc1ccc(Cl)cc1)C(=O)NOC(=O)CC(=O)[O-]
InChIInChI=1S/C16H20ClNO5/c1-3-16(4-2,10-11-5-7-12(17)8-6-11)15(22)18-23-14(21)9-13(19)20/h5-8H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,20)/p-1
InChIKeyHTHSHBCTTVGDIH-UHFFFAOYSA-M
MW340.78 g/mol
LogP1.40
Rot. Bonds7

About 3-[[2-[(4-chlorophenyl)methyl]-2-ethylbutanoyl]amino]oxy-3-oxopropanoate

3-[[2-[(4-chlorophenyl)methyl]-2-ethylbutanoyl]amino]oxy-3-oxopropanoate (PubChem CID 57374913) has the molecular formula C16H19ClNO5- and a molecular weight of 340.78 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenyl)methyl]-2-ethylbutanoyl]amino]oxy-3-oxopropanoate.

Molecular Properties

Compound Name3-[[2-[(4-chlorophenyl)methyl]-2-ethylbutanoyl]amino]oxy-3-oxopropanoate
PubChem CID57374913
Molecular FormulaC16H19ClNO5-
Molecular Weight340.78 g/mol
Exact Mass340.10
IUPAC Name3-[[2-[(4-chlorophenyl)methyl]-2-ethylbutanoyl]amino]oxy-3-oxopropanoate
SMILESCCC(CC)(Cc1ccc(Cl)cc1)C(=O)NOC(=O)CC(=O)[O-]
InChIInChI=1S/C16H20ClNO5/c1-3-16(4-2,10-11-5-7-12(17)8-6-11)15(22)18-23-14(21)9-13(19)20/h5-8H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,20)/p-1
InChIKeyHTHSHBCTTVGDIH-UHFFFAOYSA-M
XLogP1.40
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate
CID 53431403
(2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid
CID 70178443
3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one
CID 116603686
2-(4-chlorophenyl)acetate
CID 5460378
3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoic acid
CID 53431404
[1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate
CID 118892554
[4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone
CID 22373683
2-amino-N-[2-(4-chlorophenyl)ethyl]-2-ethylbutanamide
CID 79813408
2-chloro-4-(4-chlorophenyl)-3,3-dimethylbutanamide
CID 140676450
2-(aminomethyl)-N-[(4-chlorophenyl)methyl]-2-ethyl-N-methylbutanamide
CID 115432066
methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate
CID 114081535
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate
CID 15433370

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chlorophenyl)methyl]-2-ethylbutanoyl]amino]oxy-3-oxopropanoate?
The IUPAC name of 3-[[2-[(4-chlorophenyl)methyl]-2-ethylbutanoyl]amino]oxy-3-oxopropanoate (CID 57374913) is 3-[[2-[(4-chlorophenyl)methyl]-2-ethylbutanoyl]amino]oxy-3-oxopropanoate.
What is the SMILES notation for 3-[[2-[(4-chlorophenyl)methyl]-2-ethylbutanoyl]amino]oxy-3-oxopropanoate?
The canonical SMILES for 3-[[2-[(4-chlorophenyl)methyl]-2-ethylbutanoyl]amino]oxy-3-oxopropanoate is CCC(CC)(Cc1ccc(Cl)cc1)C(=O)NOC(=O)CC(=O)[O-].
What is the InChIKey of 3-[[2-[(4-chlorophenyl)methyl]-2-ethylbutanoyl]amino]oxy-3-oxopropanoate?
The InChIKey is HTHSHBCTTVGDIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20ClNO5/c1-3-16(4-2,10-11-5-7-12(17)8-6-11)15(22)18-23-14(21)9-13(19)20/h5-8H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,20)/p-1.
What are the key properties of 3-[[2-[(4-chlorophenyl)methyl]-2-ethylbutanoyl]amino]oxy-3-oxopropanoate?
3-[[2-[(4-chlorophenyl)methyl]-2-ethylbutanoyl]amino]oxy-3-oxopropanoate has a molecular weight of 340.78 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-chlorophenyl)methyl]-2-ethylbutanoyl]amino]oxy-3-oxopropanoate is sourced from PubChem (CID 57374913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).