[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate

C17H23N3O6 — CID 8926147

IUPAC[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)CO/N=C\c1ccc(OC)cc1
InChIInChI=1S/C17H23N3O6/c1-4-12(2)19-17(23)20-15(21)10-25-16(22)11-26-18-9-13-5-7-14(24-3)8-6-13/h5-9,12H,4,10-11H2,1-3H3,(H2,19,20,21,23)/b18-9-/t12-/m0/s1
InChIKeyFJWXAMSSJWCCOF-PGQWVYTBSA-N
MW365.39 g/mol
LogP1.21
Rot. Bonds9

About [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate (PubChem CID 8926147) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
PubChem CID8926147
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)CO/N=C\c1ccc(OC)cc1
InChIInChI=1S/C17H23N3O6/c1-4-12(2)19-17(23)20-15(21)10-25-16(22)11-26-18-9-13-5-7-14(24-3)8-6-13/h5-9,12H,4,10-11H2,1-3H3,(H2,19,20,21,23)/b18-9-/t12-/m0/s1
InChIKeyFJWXAMSSJWCCOF-PGQWVYTBSA-N
XLogP1.21
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate with MolForge

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Related Compounds

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926175
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926176
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8569856
[2-(2-acetylanilino)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8925856
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926110
phenacyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926169
2-[(Z)-(4-methoxyphenyl)methylideneamino]oxy-N',N'-dimethylacetohydrazide
CID 9163888
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923873
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methoxyphenyl)methylideneamino]oxyacetate
CID 2384762
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 8925625
[2-(N-methylanilino)-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42901512
(2,6-dichlorophenyl)methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926002

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate (CID 8926147) is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate is CC[C@H](C)NC(=O)NC(=O)COC(=O)CO/N=C\c1ccc(OC)cc1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The InChIKey is FJWXAMSSJWCCOF-PGQWVYTBSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-4-12(2)19-17(23)20-15(21)10-25-16(22)11-26-18-9-13-5-7-14(24-3)8-6-13/h5-9,12H,4,10-11H2,1-3H3,(H2,19,20,21,23)/b18-9-/t12-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate has a molecular weight of 365.39 g/mol, XLogP of 1.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate is sourced from PubChem (CID 8926147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).