disodium;(2S)-2-(decylamino)pentanedioate

C15H27NNa2O4 — CID 141406009

IUPACdisodium;(2S)-2-(decylamino)pentanedioate
SMILESCCCCCCCCCCN[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C15H29NO4.2Na/c1-2-3-4-5-6-7-8-9-12-16-13(15(19)20)10-11-14(17)18;;/h13,16H,2-12H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2/t13-;;/m0../s1
InChIKeyKEJLKVUQGONUBW-GXKRWWSZSA-L
MW331.36 g/mol
LogP-5.63
Rot. Bonds14

About disodium;(2S)-2-(decylamino)pentanedioate

disodium;(2S)-2-(decylamino)pentanedioate (PubChem CID 141406009) has the molecular formula C15H27NNa2O4 and a molecular weight of 331.36 g/mol. Its IUPAC name is disodium;(2S)-2-(decylamino)pentanedioate.

Molecular Properties

Compound Namedisodium;(2S)-2-(decylamino)pentanedioate
PubChem CID141406009
Molecular FormulaC15H27NNa2O4
Molecular Weight331.36 g/mol
Exact Mass331.17
IUPAC Namedisodium;(2S)-2-(decylamino)pentanedioate
SMILESCCCCCCCCCCN[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C15H29NO4.2Na/c1-2-3-4-5-6-7-8-9-12-16-13(15(19)20)10-11-14(17)18;;/h13,16H,2-12H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2/t13-;;/m0../s1
InChIKeyKEJLKVUQGONUBW-GXKRWWSZSA-L
XLogP-5.63
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 5-5.63
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 (2S)-2-(undecylamino)pentanoate
CID 102270355
disodium;2-(dodecylamino)butanedioate
CID 101484002
sodium (2S)-6-amino-2-(octadecylamino)hexanoate
CID 172749951
potassium 5-dodecanoyloxy-5-oxo-4-(pentylamino)pentanoate
CID 87316584
calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
CID 139597136
potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
disodium bis(2-(dodecylamino)propanoate)
CID 141188240
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
CID 172894479
CID 172894479
(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid
CID 54197228

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-(decylamino)pentanedioate?
The IUPAC name of disodium;(2S)-2-(decylamino)pentanedioate (CID 141406009) is disodium;(2S)-2-(decylamino)pentanedioate.
What is the SMILES notation for disodium;(2S)-2-(decylamino)pentanedioate?
The canonical SMILES for disodium;(2S)-2-(decylamino)pentanedioate is CCCCCCCCCCN[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-(decylamino)pentanedioate?
The InChIKey is KEJLKVUQGONUBW-GXKRWWSZSA-L. The full InChI is InChI=1S/C15H29NO4.2Na/c1-2-3-4-5-6-7-8-9-12-16-13(15(19)20)10-11-14(17)18;;/h13,16H,2-12H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2/t13-;;/m0../s1.
What are the key properties of disodium;(2S)-2-(decylamino)pentanedioate?
disodium;(2S)-2-(decylamino)pentanedioate has a molecular weight of 331.36 g/mol, XLogP of -5.63, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-(decylamino)pentanedioate is sourced from PubChem (CID 141406009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).