disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride

C10H19NNa2O5 — CID 174918684

IUPACdisodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride
SMILESCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C10H17NO5.2Na.2H/c1-2-3-4-5-8(12)11-7(10(15)16)6-9(13)14;;;;/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16);;;;/q;2*+1;2*-1/t7-;;;;/m0..../s1
InChIKeyWTAUNWVNHBQGPQ-HEDVWWMMSA-N
MW279.24 g/mol
LogP-5.16
Rot. Bonds8

About disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride

disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride (PubChem CID 174918684) has the molecular formula C10H19NNa2O5 and a molecular weight of 279.24 g/mol. Its IUPAC name is disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride.

Molecular Properties

Compound Namedisodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride
PubChem CID174918684
Molecular FormulaC10H19NNa2O5
Molecular Weight279.24 g/mol
Exact Mass279.11
IUPAC Namedisodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride
SMILESCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C10H17NO5.2Na.2H/c1-2-3-4-5-8(12)11-7(10(15)16)6-9(13)14;;;;/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16);;;;/q;2*+1;2*-1/t7-;;;;/m0..../s1
InChIKeyWTAUNWVNHBQGPQ-HEDVWWMMSA-N
XLogP-5.16
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 5-5.16
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

potassium;hydride;2-(tetradecanoylamino)butanedioic acid
CID 175453509
potassium;(2S)-2-(dodecanoylamino)butanedioic acid;hydride
CID 174413671
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
sodium;2-(butanoylamino)butanedioic acid;hydride
CID 174974631
sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
CID 173283992
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid
CID 87169965
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
2-(butanoylamino)butanedioic acid;zinc
CID 174973870
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride?
The IUPAC name of disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride (CID 174918684) is disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride.
What is the SMILES notation for disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride?
The canonical SMILES for disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride is CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride?
The InChIKey is WTAUNWVNHBQGPQ-HEDVWWMMSA-N. The full InChI is InChI=1S/C10H17NO5.2Na.2H/c1-2-3-4-5-8(12)11-7(10(15)16)6-9(13)14;;;;/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16);;;;/q;2*+1;2*-1/t7-;;;;/m0..../s1.
What are the key properties of disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride?
disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride has a molecular weight of 279.24 g/mol, XLogP of -5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride is sourced from PubChem (CID 174918684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).