disodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate

C12H17NNa2O5 — CID 101284910

IUPACdisodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate
SMILESCCC/C=C/C/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O.[Na+].[Na+]
InChIInChI=1S/C12H19NO5.2Na/c1-2-3-4-5-6-10(14)13-9(12(17)18)7-8-11(15)16;;/h4-5,9H,2-3,6-8H2,1H3,(H,13,14)(H,15,16)(H,17,18);;/q;2*+1/p-2/b5-4+;;/t9-;;/m0../s1
InChIKeyVTOCMAGUTXIBEO-XKSMBETDSA-L
MW301.25 g/mol
LogP-6.52
Rot. Bonds9

About disodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate

disodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate (PubChem CID 101284910) has the molecular formula C12H17NNa2O5 and a molecular weight of 301.25 g/mol. Its IUPAC name is disodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate.

Molecular Properties

Compound Namedisodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate
PubChem CID101284910
Molecular FormulaC12H17NNa2O5
Molecular Weight301.25 g/mol
Exact Mass301.09
IUPAC Namedisodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate
SMILESCCC/C=C/C/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O.[Na+].[Na+]
InChIInChI=1S/C12H19NO5.2Na/c1-2-3-4-5-6-10(14)13-9(12(17)18)7-8-11(15)16;;/h4-5,9H,2-3,6-8H2,1H3,(H,13,14)(H,15,16)(H,17,18);;/q;2*+1/p-2/b5-4+;;/t9-;;/m0../s1
InChIKeyVTOCMAGUTXIBEO-XKSMBETDSA-L
XLogP-6.52
TPSA112.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 5-6.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

disodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate
CID 101278166
calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate
CID 102267636
copper (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate
CID 101137764
potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-4-enimidate
CID 101284916
(4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate
CID 131675934
potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate
CID 101284914
sodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate
CID 101284907
sodium (E)-N-(2-carboxyethyl)oct-4-enimidate
CID 101276347
sodium (E)-3-carboxyoct-4-enoate
CID 102118531
sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate
CID 132917583
dialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate)
CID 170846595
sodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate
CID 101281897

Frequently Asked Questions

What is the IUPAC name of disodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate?
The IUPAC name of disodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate (CID 101284910) is disodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate.
What is the SMILES notation for disodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate?
The canonical SMILES for disodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate is CCC/C=C/C/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate?
The InChIKey is VTOCMAGUTXIBEO-XKSMBETDSA-L. The full InChI is InChI=1S/C12H19NO5.2Na/c1-2-3-4-5-6-10(14)13-9(12(17)18)7-8-11(15)16;;/h4-5,9H,2-3,6-8H2,1H3,(H,13,14)(H,15,16)(H,17,18);;/q;2*+1/p-2/b5-4+;;/t9-;;/m0../s1.
What are the key properties of disodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate?
disodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate has a molecular weight of 301.25 g/mol, XLogP of -6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate is sourced from PubChem (CID 101284910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).