sodium;(2S)-2-(hexadecanoylamino)pentanedioate;hydron

C21H38NNaO5 — CID 71587128

IUPACsodium;(2S)-2-(hexadecanoylamino)pentanedioate;hydron
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[H+].[Na+]
InChIInChI=1S/C21H39NO5.Na/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/p-1/t18-;/m0./s1
InChIKeyKLIFRVSZGDONER-FERBBOLQSA-M
MW407.53 g/mol
LogP-0.65
Rot. Bonds19

About sodium;(2S)-2-(hexadecanoylamino)pentanedioate;hydron

sodium;(2S)-2-(hexadecanoylamino)pentanedioate;hydron (PubChem CID 71587128) has the molecular formula C21H38NNaO5 and a molecular weight of 407.53 g/mol. Its IUPAC name is sodium;(2S)-2-(hexadecanoylamino)pentanedioate;hydron.

Molecular Properties

Compound Namesodium;(2S)-2-(hexadecanoylamino)pentanedioate;hydron
PubChem CID71587128
Molecular FormulaC21H38NNaO5
Molecular Weight407.53 g/mol
Exact Mass407.26
IUPAC Namesodium;(2S)-2-(hexadecanoylamino)pentanedioate;hydron
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[H+].[Na+]
InChIInChI=1S/C21H39NO5.Na/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/p-1/t18-;/m0./s1
InChIKeyKLIFRVSZGDONER-FERBBOLQSA-M
XLogP-0.65
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 5-0.65
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

Sodium Lauroyl Glutamate
CID 23668603
Lauroyl Glutamic Acid
CID 93133
Disodium Stearoyl Glutamate
CID 94480
Triethanolamine lauroyl glutamate
CID 104536
Disodium Lauroyl Glutamate
CID 11337766
Sodium Stearoyl Glutamate
CID 23688969
Sodium Myristoyl Glutamate
CID 56843039
Potassium Myristoyl Glutamate
CID 71587263
Disodium Capryloyl Glutamate
CID 71587566
L-Glutamic acid, N-(1-oxohexadecyl)-
CID 161955
Stearoyl Glutamic Acid
CID 94481
Myristoyl Glutamic Acid
CID 18634845

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-(hexadecanoylamino)pentanedioate;hydron?
The IUPAC name of sodium;(2S)-2-(hexadecanoylamino)pentanedioate;hydron (CID 71587128) is sodium;(2S)-2-(hexadecanoylamino)pentanedioate;hydron.
What is the SMILES notation for sodium;(2S)-2-(hexadecanoylamino)pentanedioate;hydron?
The canonical SMILES for sodium;(2S)-2-(hexadecanoylamino)pentanedioate;hydron is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[H+].[Na+].
What is the InChIKey of sodium;(2S)-2-(hexadecanoylamino)pentanedioate;hydron?
The InChIKey is KLIFRVSZGDONER-FERBBOLQSA-M. The full InChI is InChI=1S/C21H39NO5.Na/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/p-1/t18-;/m0./s1.
What are the key properties of sodium;(2S)-2-(hexadecanoylamino)pentanedioate;hydron?
sodium;(2S)-2-(hexadecanoylamino)pentanedioate;hydron has a molecular weight of 407.53 g/mol, XLogP of -0.65, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-(hexadecanoylamino)pentanedioate;hydron is sourced from PubChem (CID 71587128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).