(Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid

C17H19ClN2O6 — CID 70591765

IUPAC(Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid
SMILESCOC/C(C)=C(/C(=O)O)N1C(=O)C(NC(=O)COc2ccccc2)C1Cl
InChIInChI=1S/C17H19ClN2O6/c1-10(8-25-2)14(17(23)24)20-15(18)13(16(20)22)19-12(21)9-26-11-6-4-3-5-7-11/h3-7,13,15H,8-9H2,1-2H3,(H,19,21)(H,23,24)/b14-10-
InChIKeyWKAKMTPPRGKRDV-UVTDQMKNSA-N
MW382.80 g/mol
LogP0.96
Rot. Bonds8

About (Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid

(Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid (PubChem CID 70591765) has the molecular formula C17H19ClN2O6 and a molecular weight of 382.80 g/mol. Its IUPAC name is (Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid
PubChem CID70591765
Molecular FormulaC17H19ClN2O6
Molecular Weight382.80 g/mol
Exact Mass382.09
IUPAC Name(Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid
SMILESCOC/C(C)=C(/C(=O)O)N1C(=O)C(NC(=O)COc2ccccc2)C1Cl
InChIInChI=1S/C17H19ClN2O6/c1-10(8-25-2)14(17(23)24)20-15(18)13(16(20)22)19-12(21)9-26-11-6-4-3-5-7-11/h3-7,13,15H,8-9H2,1-2H3,(H,19,21)(H,23,24)/b14-10-
InChIKeyWKAKMTPPRGKRDV-UVTDQMKNSA-N
XLogP0.96
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid
CID 70591767
methyl (E)-3-hydroxy-2-[(2R,3R)-2-methylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 54679882
methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate
CID 88750825
methyl (5R,6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548710
[(2S,3S)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl] acetate
CID 11821934
2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 88808443
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57051575
N-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]-2-phenoxyacetamide
CID 11162770
(4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 70547191
(6S)-4-(chloromethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57108103
3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 19912855
benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate
CID 12961437

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid?
The IUPAC name of (Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid (CID 70591765) is (Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid?
The canonical SMILES for (Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid is COC/C(C)=C(/C(=O)O)N1C(=O)C(NC(=O)COc2ccccc2)C1Cl.
What is the InChIKey of (Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid?
The InChIKey is WKAKMTPPRGKRDV-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H19ClN2O6/c1-10(8-25-2)14(17(23)24)20-15(18)13(16(20)22)19-12(21)9-26-11-6-4-3-5-7-11/h3-7,13,15H,8-9H2,1-2H3,(H,19,21)(H,23,24)/b14-10-.
What are the key properties of (Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid?
(Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid has a molecular weight of 382.80 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid is sourced from PubChem (CID 70591765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).