disodium;(2S)-2-(undec-10-enoylamino)pentanedioate

C16H25NNa2O5 — CID 169423507

IUPACdisodium;(2S)-2-(undec-10-enoylamino)pentanedioate
SMILESC=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H27NO5.2Na/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20;;/h2,13H,1,3-12H2,(H,17,18)(H,19,20)(H,21,22);;/q;2*+1/p-2/t13-;;/m0../s1
InChIKeyHMMQKSXUBHIQTB-GXKRWWSZSA-L
MW357.36 g/mol
LogP-5.93
Rot. Bonds14

About disodium;(2S)-2-(undec-10-enoylamino)pentanedioate

disodium;(2S)-2-(undec-10-enoylamino)pentanedioate (PubChem CID 169423507) has the molecular formula C16H25NNa2O5 and a molecular weight of 357.36 g/mol. Its IUPAC name is disodium;(2S)-2-(undec-10-enoylamino)pentanedioate.

Molecular Properties

Compound Namedisodium;(2S)-2-(undec-10-enoylamino)pentanedioate
PubChem CID169423507
Molecular FormulaC16H25NNa2O5
Molecular Weight357.36 g/mol
Exact Mass357.15
IUPAC Namedisodium;(2S)-2-(undec-10-enoylamino)pentanedioate
SMILESC=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H27NO5.2Na/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20;;/h2,13H,1,3-12H2,(H,17,18)(H,19,20)(H,21,22);;/q;2*+1/p-2/t13-;;/m0../s1
InChIKeyHMMQKSXUBHIQTB-GXKRWWSZSA-L
XLogP-5.93
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 5-5.93
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

calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
CID 139597136
potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285
potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate
CID 76960316
disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate
CID 86593470
disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate
CID 141084417
calcium undec-10-enoate
CID 23617473
cobalt;undec-10-enoate
CID 160733678
iron(2+);bis(undec-10-enoate)
CID 89315244
lithium dec-9-enoate
CID 23716774
(2S)-3-hydroxy-2-(undec-10-enoylamino)propanoic acid
CID 10683528
2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate
CID 140657757
2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate
CID 140657755

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-(undec-10-enoylamino)pentanedioate?
The IUPAC name of disodium;(2S)-2-(undec-10-enoylamino)pentanedioate (CID 169423507) is disodium;(2S)-2-(undec-10-enoylamino)pentanedioate.
What is the SMILES notation for disodium;(2S)-2-(undec-10-enoylamino)pentanedioate?
The canonical SMILES for disodium;(2S)-2-(undec-10-enoylamino)pentanedioate is C=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-(undec-10-enoylamino)pentanedioate?
The InChIKey is HMMQKSXUBHIQTB-GXKRWWSZSA-L. The full InChI is InChI=1S/C16H27NO5.2Na/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20;;/h2,13H,1,3-12H2,(H,17,18)(H,19,20)(H,21,22);;/q;2*+1/p-2/t13-;;/m0../s1.
What are the key properties of disodium;(2S)-2-(undec-10-enoylamino)pentanedioate?
disodium;(2S)-2-(undec-10-enoylamino)pentanedioate has a molecular weight of 357.36 g/mol, XLogP of -5.93, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-(undec-10-enoylamino)pentanedioate is sourced from PubChem (CID 169423507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).