sodium (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate

C14H18NNaO4 — CID 101111069

IUPACsodium (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate
SMILESCCOC(=O)/C=C(/C)N[C@H](C(=O)[O-])C1=CCC=CC1.[Na+]
InChIInChI=1S/C14H19NO4.Na/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-5,8-9,13,15H,3,6-7H2,1-2H3,(H,17,18);/q;+1/p-1/b10-9-;/t13-;/m0./s1
InChIKeyJGPJVJHNIHGNNG-WCXPBQLDSA-M
MW287.29 g/mol
LogP-2.56
Rot. Bonds6

About sodium (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate

sodium (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate (PubChem CID 101111069) has the molecular formula C14H18NNaO4 and a molecular weight of 287.29 g/mol. Its IUPAC name is sodium (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate.

Molecular Properties

Compound Namesodium (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate
PubChem CID101111069
Molecular FormulaC14H18NNaO4
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Namesodium (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate
SMILESCCOC(=O)/C=C(/C)N[C@H](C(=O)[O-])C1=CCC=CC1.[Na+]
InChIInChI=1S/C14H19NO4.Na/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-5,8-9,13,15H,3,6-7H2,1-2H3,(H,17,18);/q;+1/p-1/b10-9-;/t13-;/m0./s1
InChIKeyJGPJVJHNIHGNNG-WCXPBQLDSA-M
XLogP-2.56
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 5-2.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium (2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate
CID 56842845
(2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid
CID 102269127
sodium 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate
CID 5104696
potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate
CID 23709840
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate
CID 23684634
ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
CID 88844476
sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride
CID 173434114
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid
CID 20522608
ethyl (E)-3-(2,2-dimethylhydrazinyl)but-2-enoate
CID 10057986
(2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid
CID 88753259

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate?
The IUPAC name of sodium (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate (CID 101111069) is sodium (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate.
What is the SMILES notation for sodium (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate?
The canonical SMILES for sodium (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate is CCOC(=O)/C=C(/C)N[C@H](C(=O)[O-])C1=CCC=CC1.[Na+].
What is the InChIKey of sodium (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate?
The InChIKey is JGPJVJHNIHGNNG-WCXPBQLDSA-M. The full InChI is InChI=1S/C14H19NO4.Na/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-5,8-9,13,15H,3,6-7H2,1-2H3,(H,17,18);/q;+1/p-1/b10-9-;/t13-;/m0./s1.
What are the key properties of sodium (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate?
sodium (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate has a molecular weight of 287.29 g/mol, XLogP of -2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate is sourced from PubChem (CID 101111069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).