sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride

C9H16NNaO5 — CID 173434114

IUPACsodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride
SMILESCCOC(=O)/C=C(\C)N[C@@H](CO)C(=O)O.[H-].[Na+]
InChIInChI=1S/C9H15NO5.Na.H/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;-1/b6-4+;;/t7-;;/m0../s1
InChIKeyGITFIQZEBPVFBN-OJLYELGUSA-N
MW241.22 g/mol
LogP-3.40
Rot. Bonds6

About sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride

sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride (PubChem CID 173434114) has the molecular formula C9H16NNaO5 and a molecular weight of 241.22 g/mol. Its IUPAC name is sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride.

Molecular Properties

Compound Namesodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride
PubChem CID173434114
Molecular FormulaC9H16NNaO5
Molecular Weight241.22 g/mol
Exact Mass241.09
IUPAC Namesodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride
SMILESCCOC(=O)/C=C(\C)N[C@@H](CO)C(=O)O.[H-].[Na+]
InChIInChI=1S/C9H15NO5.Na.H/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;-1/b6-4+;;/t7-;;/m0../s1
InChIKeyGITFIQZEBPVFBN-OJLYELGUSA-N
XLogP-3.40
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 5-3.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate
CID 23709840
(2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid
CID 72712280
CID 173434079
CID 173434079
CID 70551914
CID 70551914
2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid
CID 20522608
ethyl 3-hydroxybut-2-enoate
CID 54692957
(2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid
CID 88753259
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
2-[[(E)-hex-2-en-2-yl]amino]-3-hydroxypropanoic acid
CID 21201067
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
ethyl 3-(2-hydroxyethylamino)but-2-enoate
CID 5235449
ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate
CID 134385172

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride?
The IUPAC name of sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride (CID 173434114) is sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride.
What is the SMILES notation for sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride?
The canonical SMILES for sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride is CCOC(=O)/C=C(\C)N[C@@H](CO)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride?
The InChIKey is GITFIQZEBPVFBN-OJLYELGUSA-N. The full InChI is InChI=1S/C9H15NO5.Na.H/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;-1/b6-4+;;/t7-;;/m0../s1.
What are the key properties of sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride?
sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride has a molecular weight of 241.22 g/mol, XLogP of -3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride is sourced from PubChem (CID 173434114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).