potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate

C9H14KNO5 — CID 23709840

IUPACpotassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)/C=C(\C)N[C@@H](CO)C(=O)[O-].[K+]
InChIInChI=1S/C9H15NO5.K/c1-3-15-8(12)4-6(2)10-7(5-11)9(13)14;/h4,7,10-11H,3,5H2,1-2H3,(H,13,14);/q;+1/p-1/b6-4+;/t7-;/m0./s1
InChIKeySSMZBZYJSYDDGW-TXYWNESVSA-M
MW255.31 g/mol
LogP-4.84
Rot. Bonds6

About potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate

potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate (PubChem CID 23709840) has the molecular formula C9H14KNO5 and a molecular weight of 255.31 g/mol. Its IUPAC name is potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namepotassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate
PubChem CID23709840
Molecular FormulaC9H14KNO5
Molecular Weight255.31 g/mol
Exact Mass255.05
IUPAC Namepotassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)/C=C(\C)N[C@@H](CO)C(=O)[O-].[K+]
InChIInChI=1S/C9H15NO5.K/c1-3-15-8(12)4-6(2)10-7(5-11)9(13)14;/h4,7,10-11H,3,5H2,1-2H3,(H,13,14);/q;+1/p-1/b6-4+;/t7-;/m0./s1
InChIKeySSMZBZYJSYDDGW-TXYWNESVSA-M
XLogP-4.84
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 5-4.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride
CID 173434114
(2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid
CID 72712280
CID 70551914
CID 70551914
2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid
CID 20522608
(2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid
CID 88753259
sodium (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate
CID 101111069
sodium (2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetate
CID 56842845
ethyl 3-(2-hydroxyethylamino)but-2-enoate
CID 5235449
CID 173434079
CID 173434079
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate
CID 134385172
ethyl 3-hydroxybut-2-enoate
CID 54692957

Frequently Asked Questions

What is the IUPAC name of potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate?
The IUPAC name of potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate (CID 23709840) is potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate.
What is the SMILES notation for potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate?
The canonical SMILES for potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate is CCOC(=O)/C=C(\C)N[C@@H](CO)C(=O)[O-].[K+].
What is the InChIKey of potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate?
The InChIKey is SSMZBZYJSYDDGW-TXYWNESVSA-M. The full InChI is InChI=1S/C9H15NO5.K/c1-3-15-8(12)4-6(2)10-7(5-11)9(13)14;/h4,7,10-11H,3,5H2,1-2H3,(H,13,14);/q;+1/p-1/b6-4+;/t7-;/m0./s1.
What are the key properties of potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate?
potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate has a molecular weight of 255.31 g/mol, XLogP of -4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 23709840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).