dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate

C13H11K2NO4 — CID 127037048

IUPACdipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate
SMILESO=C([O-])C[C@H](/N=C/C=C/c1ccccc1)C(=O)[O-].[K+].[K+]
InChIInChI=1S/C13H13NO4.2K/c15-12(16)9-11(13(17)18)14-8-4-7-10-5-2-1-3-6-10;;/h1-8,11H,9H2,(H,15,16)(H,17,18);;/q;2*+1/p-2/b7-4+,14-8+;;/t11-;;/m0../s1
InChIKeyUBYBXNYJJDECKJ-MHNRXQEKSA-L
MW323.43 g/mol
LogP-6.96
Rot. Bonds6

About dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate

dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate (PubChem CID 127037048) has the molecular formula C13H11K2NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate.

Molecular Properties

Compound Namedipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate
PubChem CID127037048
Molecular FormulaC13H11K2NO4
Molecular Weight323.43 g/mol
Exact Mass323.00
IUPAC Namedipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate
SMILESO=C([O-])C[C@H](/N=C/C=C/c1ccccc1)C(=O)[O-].[K+].[K+]
InChIInChI=1S/C13H13NO4.2K/c15-12(16)9-11(13(17)18)14-8-4-7-10-5-2-1-3-6-10;;/h1-8,11H,9H2,(H,15,16)(H,17,18);;/q;2*+1/p-2/b7-4+,14-8+;;/t11-;;/m0../s1
InChIKeyUBYBXNYJJDECKJ-MHNRXQEKSA-L
XLogP-6.96
TPSA92.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 5-6.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

potassium 2-[[(E)-3-phenylprop-2-enylidene]amino]propanoate
CID 101963488
potassium 2-[[(E)-3-phenylprop-2-enylidene]amino]acetate
CID 101963493
dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate
CID 127036178
dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioate
CID 127037044
potassium (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoate
CID 127037155
potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate
CID 127037628
potassium (2S)-3-methyl-2-[(4,4,4-trifluoro-3-phenylbut-2-enylidene)amino]butanoate
CID 141132084
Methyl 3-(benzylideneamino)butanoate
CID 24752687
Ditert-butyl 2-(benzylideneamino)butanedioate
CID 73222683
sodium N-benzylidenevalinate
CID 129879218
(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioic acid
CID 127027006
(2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid
CID 127027316

Frequently Asked Questions

What is the IUPAC name of dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate?
The IUPAC name of dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate (CID 127037048) is dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate.
What is the SMILES notation for dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate?
The canonical SMILES for dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate is O=C([O-])C[C@H](/N=C/C=C/c1ccccc1)C(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate?
The InChIKey is UBYBXNYJJDECKJ-MHNRXQEKSA-L. The full InChI is InChI=1S/C13H13NO4.2K/c15-12(16)9-11(13(17)18)14-8-4-7-10-5-2-1-3-6-10;;/h1-8,11H,9H2,(H,15,16)(H,17,18);;/q;2*+1/p-2/b7-4+,14-8+;;/t11-;;/m0../s1.
What are the key properties of dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate?
dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate has a molecular weight of 323.43 g/mol, XLogP of -6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate is sourced from PubChem (CID 127037048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).