disodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate

C24H33NNa2O5 — CID 139685385

IUPACdisodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H35NO5.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-21(24(29)30)20-23(27)28;;/h10-19,21H,2-9,20H2,1H3,(H,25,26)(H,27,28)(H,29,30);;/q;2*+1/p-2/t21-;;/m0../s1
InChIKeyOCUBKNJOOXXXAW-FGJQBABTSA-L
MW461.51 g/mol
LogP-3.71
Rot. Bonds17

About disodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate

disodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate (PubChem CID 139685385) has the molecular formula C24H33NNa2O5 and a molecular weight of 461.51 g/mol. Its IUPAC name is disodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate.

Molecular Properties

Compound Namedisodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate
PubChem CID139685385
Molecular FormulaC24H33NNa2O5
Molecular Weight461.51 g/mol
Exact Mass461.22
IUPAC Namedisodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H35NO5.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-21(24(29)30)20-23(27)28;;/h10-19,21H,2-9,20H2,1H3,(H,25,26)(H,27,28)(H,29,30);;/q;2*+1/p-2/t21-;;/m0../s1
InChIKeyOCUBKNJOOXXXAW-FGJQBABTSA-L
XLogP-3.71
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 5-3.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid
CID 175400234
diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate
CID 139658985
sodium docosa-2,4,6,8,10,12-hexaenoate
CID 173150739
sodium icosa-2,4,6,8-tetraenoate
CID 165168536
(2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate
CID 21145301
N-methyltetradeca-2,4-dienamide
CID 123476396
silver icosa-2,4,6,8,10-pentaenoate
CID 173148678
lithium docosa-2,4,6,8,10,12-hexaenoate
CID 74087716
N-methylhexadeca-2,4-dienamide
CID 123429480
potassium (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 23712824
silver docosa-2,4,6,8,10,12-hexaenoate
CID 173148941
dipotassium;(2S)-2-(dodecanoylamino)butanedioate
CID 87121612

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate?
The IUPAC name of disodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate (CID 139685385) is disodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate.
What is the SMILES notation for disodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate?
The canonical SMILES for disodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate is CCCCCCCCCC=CC=CC=CC=CC=CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate?
The InChIKey is OCUBKNJOOXXXAW-FGJQBABTSA-L. The full InChI is InChI=1S/C24H35NO5.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-21(24(29)30)20-23(27)28;;/h10-19,21H,2-9,20H2,1H3,(H,25,26)(H,27,28)(H,29,30);;/q;2*+1/p-2/t21-;;/m0../s1.
What are the key properties of disodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate?
disodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate has a molecular weight of 461.51 g/mol, XLogP of -3.71, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-(icosa-2,4,6,8,10-pentaenoylamino)butanedioate is sourced from PubChem (CID 139685385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).