ethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate

C18H24N2O5 — CID 11792012

IUPACethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate
SMILESCCOC(=O)CNC(=O)/C=C(/C)N[C@@H](C(=O)OCC)c1ccccc1
InChIInChI=1S/C18H24N2O5/c1-4-24-16(22)12-19-15(21)11-13(3)20-17(18(23)25-5-2)14-9-7-6-8-10-14/h6-11,17,20H,4-5,12H2,1-3H3,(H,19,21)/b13-11-/t17-/m1/s1
InChIKeyQLKDJYQGUWXCKR-QAAVPBIRSA-N
MW348.40 g/mol
LogP1.46
Rot. Bonds9

About ethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate

ethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate (PubChem CID 11792012) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate
PubChem CID11792012
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nameethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate
SMILESCCOC(=O)CNC(=O)/C=C(/C)N[C@@H](C(=O)OCC)c1ccccc1
InChIInChI=1S/C18H24N2O5/c1-4-24-16(22)12-19-15(21)11-13(3)20-17(18(23)25-5-2)14-9-7-6-8-10-14/h6-11,17,20H,4-5,12H2,1-3H3,(H,19,21)/b13-11-/t17-/m1/s1
InChIKeyQLKDJYQGUWXCKR-QAAVPBIRSA-N
XLogP1.46
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate with MolForge

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Related Compounds

ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
CID 102489983
ethyl 2-[(2-hydroxy-2-methylpropyl)amino]-2-phenylacetate
CID 113357564
ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
CID 88844476
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ethyl 2-phenyl-2-(2,4,4-trimethylpentan-2-ylamino)acetate
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ethyl 2-[(2-hydroxy-2-methylpentyl)amino]-2-phenylacetate
CID 103952035
ethyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoate
CID 62114406
ethyl (2R)-2-[[2-(2-methoxyethylamino)acetyl]amino]-2-phenylacetate
CID 119706676
butyl (2R)-2-acetamido-2-phenylacetate
CID 11096964
ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate
CID 6087824
ethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate
CID 102588141
ethyl 2-phenyl-2-[[(E)-3-phenylprop-2-enyl]amino]acetate
CID 90042137

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate?
The IUPAC name of ethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate (CID 11792012) is ethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate.
What is the SMILES notation for ethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate?
The canonical SMILES for ethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate is CCOC(=O)CNC(=O)/C=C(/C)N[C@@H](C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate?
The InChIKey is QLKDJYQGUWXCKR-QAAVPBIRSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-4-24-16(22)12-19-15(21)11-13(3)20-17(18(23)25-5-2)14-9-7-6-8-10-14/h6-11,17,20H,4-5,12H2,1-3H3,(H,19,21)/b13-11-/t17-/m1/s1.
What are the key properties of ethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate?
ethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate has a molecular weight of 348.40 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(Z)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]amino]-2-phenylacetate is sourced from PubChem (CID 11792012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).