potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate

C23H38KNO5 — CID 76960316

IUPACpotassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[H+].[K+]
InChIInChI=1S/C23H39NO5.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;/h6-7,9-10,20H,2-5,8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);/q;+1/p-1/b7-6-,10-9-;/t20-;/m0./s1
InChIKeyUJBOGOLQZLUUJQ-VZKKWTCGSA-M
MW447.66 g/mol
LogP-0.32
Rot. Bonds19

About potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate

potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate (PubChem CID 76960316) has the molecular formula C23H38KNO5 and a molecular weight of 447.66 g/mol. Its IUPAC name is potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate.

Molecular Properties

Compound Namepotassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate
PubChem CID76960316
Molecular FormulaC23H38KNO5
Molecular Weight447.66 g/mol
Exact Mass447.24
IUPAC Namepotassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[H+].[K+]
InChIInChI=1S/C23H39NO5.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;/h6-7,9-10,20H,2-5,8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);/q;+1/p-1/b7-6-,10-9-;/t20-;/m0./s1
InChIKeyUJBOGOLQZLUUJQ-VZKKWTCGSA-M
XLogP-0.32
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.66
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285
calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
CID 139597136
azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate
CID 139968321
sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate
CID 141395203
diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate
CID 139658985
(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoate
CID 140590497
(10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 86289994
(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
CID 86289180
5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
CID 20606586
cerium(4+);tetrakis((9Z,12Z)-octadeca-9,12-dienoate)
CID 173279431
iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate)
CID 20842033
sodium icosa-11,14-dienoate
CID 155896893

Frequently Asked Questions

What is the IUPAC name of potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate?
The IUPAC name of potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate (CID 76960316) is potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate.
What is the SMILES notation for potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate?
The canonical SMILES for potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[H+].[K+].
What is the InChIKey of potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate?
The InChIKey is UJBOGOLQZLUUJQ-VZKKWTCGSA-M. The full InChI is InChI=1S/C23H39NO5.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;/h6-7,9-10,20H,2-5,8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);/q;+1/p-1/b7-6-,10-9-;/t20-;/m0./s1.
What are the key properties of potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate?
potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate has a molecular weight of 447.66 g/mol, XLogP of -0.32, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate is sourced from PubChem (CID 76960316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).