calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate

C23H43CaNO5-2 — CID 139597136

IUPACcalcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2].[H-].[H-]
InChIInChI=1S/C23H43NO5.Ca.2H/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;;;/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);;;/q;+2;2*-1/p-2/t20-;;;/m0.../s1
InChIKeyRXCYXBUEUWRDFP-MLQCRBJCSA-L
MW453.68 g/mol
LogP2.86
Rot. Bonds21

About calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate

calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate (PubChem CID 139597136) has the molecular formula C23H43CaNO5-2 and a molecular weight of 453.68 g/mol. Its IUPAC name is calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate.

Molecular Properties

Compound Namecalcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
PubChem CID139597136
Molecular FormulaC23H43CaNO5-2
Molecular Weight453.68 g/mol
Exact Mass453.28
IUPAC Namecalcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2].[H-].[H-]
InChIInChI=1S/C23H43NO5.Ca.2H/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;;;/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);;;/q;+2;2*-1/p-2/t20-;;;/m0.../s1
InChIKeyRXCYXBUEUWRDFP-MLQCRBJCSA-L
XLogP2.86
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.68
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285
5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
CID 20606586
aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)
CID 173022348
potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate
CID 76960316
dipotassium;(2S)-2-(dodecanoylamino)butanedioate
CID 87121612
zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)
CID 157255279
azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate
CID 139968321
lithium 2-(octadecanoylamino)-3-sulfanylpropanoate
CID 87246338
sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate
CID 71466595
lithium (2R)-2-(octadecanoylamino)-3-sulfanylpropanoate
CID 87246339
sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate
CID 141400638
disodium;(2S)-2-(undec-10-enoylamino)pentanedioate
CID 169423507

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate?
The IUPAC name of calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate (CID 139597136) is calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate.
What is the SMILES notation for calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate?
The canonical SMILES for calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate?
The InChIKey is RXCYXBUEUWRDFP-MLQCRBJCSA-L. The full InChI is InChI=1S/C23H43NO5.Ca.2H/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;;;/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);;;/q;+2;2*-1/p-2/t20-;;;/m0.../s1.
What are the key properties of calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate?
calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate has a molecular weight of 453.68 g/mol, XLogP of 2.86, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate is sourced from PubChem (CID 139597136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).