sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride

C21H40NNaO5 — CID 173283992

IUPACsodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C21H39NO5.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25;;/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27);;/q;+1;-1/t18-;;/m1../s1
InChIKeyBHIAQJGEMGVLIW-JPKZNVRTSA-N
MW409.54 g/mol
LogP2.02
Rot. Bonds19

About sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride

sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride (PubChem CID 173283992) has the molecular formula C21H40NNaO5 and a molecular weight of 409.54 g/mol. Its IUPAC name is sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride.

Molecular Properties

Compound Namesodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
PubChem CID173283992
Molecular FormulaC21H40NNaO5
Molecular Weight409.54 g/mol
Exact Mass409.28
IUPAC Namesodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C21H39NO5.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25;;/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27);;/q;+1;-1/t18-;;/m1../s1
InChIKeyBHIAQJGEMGVLIW-JPKZNVRTSA-N
XLogP2.02
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid
CID 175883903
2-aminoethanol;2-(tetradecanoylamino)pentanedioic acid
CID 175329690
bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid
CID 157237897

Frequently Asked Questions

What is the IUPAC name of sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride?
The IUPAC name of sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride (CID 173283992) is sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride.
What is the SMILES notation for sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride?
The canonical SMILES for sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride is CCCCCCCCCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride?
The InChIKey is BHIAQJGEMGVLIW-JPKZNVRTSA-N. The full InChI is InChI=1S/C21H39NO5.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25;;/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27);;/q;+1;-1/t18-;;/m1../s1.
What are the key properties of sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride?
sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride has a molecular weight of 409.54 g/mol, XLogP of 2.02, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride is sourced from PubChem (CID 173283992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).