potassium (2R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetate

C14H16KNO4 — CID 57356998

IUPACpotassium (2R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetate
SMILESCCOC(=O)C=C(C)N[C@@H](C(=O)[O-])c1ccccc1.[K+]
InChIInChI=1S/C14H17NO4.K/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-9,13,15H,3H2,1-2H3,(H,17,18);/q;+1/p-1/t13-;/m1./s1
InChIKeyQMWWAEFYIXXXQW-BTQNPOSSSA-M
MW301.38 g/mol
LogP-2.46
Rot. Bonds6

About potassium (2R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetate

potassium (2R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetate (PubChem CID 57356998) has the molecular formula C14H16KNO4 and a molecular weight of 301.38 g/mol. Its IUPAC name is potassium (2R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetate.

Molecular Properties

Compound Namepotassium (2R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetate
PubChem CID57356998
Molecular FormulaC14H16KNO4
Molecular Weight301.38 g/mol
Exact Mass301.07
IUPAC Namepotassium (2R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetate
SMILESCCOC(=O)C=C(C)N[C@@H](C(=O)[O-])c1ccccc1.[K+]
InChIInChI=1S/C14H17NO4.K/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-9,13,15H,3H2,1-2H3,(H,17,18);/q;+1/p-1/t13-;/m1./s1
InChIKeyQMWWAEFYIXXXQW-BTQNPOSSSA-M
XLogP-2.46
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 5-2.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium (2R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetate?
The IUPAC name of potassium (2R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetate (CID 57356998) is potassium (2R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetate.
What is the SMILES notation for potassium (2R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetate?
The canonical SMILES for potassium (2R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetate is CCOC(=O)C=C(C)N[C@@H](C(=O)[O-])c1ccccc1.[K+].
What is the InChIKey of potassium (2R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetate?
The InChIKey is QMWWAEFYIXXXQW-BTQNPOSSSA-M. The full InChI is InChI=1S/C14H17NO4.K/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-9,13,15H,3H2,1-2H3,(H,17,18);/q;+1/p-1/t13-;/m1./s1.
What are the key properties of potassium (2R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetate?
potassium (2R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetate has a molecular weight of 301.38 g/mol, XLogP of -2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetate is sourced from PubChem (CID 57356998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).