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

C13H21NNa2O5 — CID 71587566

IUPACdisodium;(2S)-2-(octanoylamino)pentanedioate
SMILESCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C13H23NO5.2Na/c1-2-3-4-5-6-7-11(15)14-10(13(18)19)8-9-12(16)17;;/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19);;/q;2*+1/p-2/t10-;;/m0../s1
InChIKeyJRHWWJSWHFFZRY-XRIOVQLTSA-L
MW317.29 g/mol
LogP-6.88
Rot. Bonds11

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

disodium;(2S)-2-(octanoylamino)pentanedioate (PubChem CID 71587566) has the molecular formula C13H21NNa2O5 and a molecular weight of 317.29 g/mol. Its IUPAC name is disodium;(2S)-2-(octanoylamino)pentanedioate.

Molecular Properties

Compound Namedisodium;(2S)-2-(octanoylamino)pentanedioate
PubChem CID71587566
Molecular FormulaC13H21NNa2O5
Molecular Weight317.29 g/mol
Exact Mass317.12
IUPAC Namedisodium;(2S)-2-(octanoylamino)pentanedioate
SMILESCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C13H23NO5.2Na/c1-2-3-4-5-6-7-11(15)14-10(13(18)19)8-9-12(16)17;;/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19);;/q;2*+1/p-2/t10-;;/m0../s1
InChIKeyJRHWWJSWHFFZRY-XRIOVQLTSA-L
XLogP-6.88
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 5-6.88
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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Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-(octanoylamino)pentanedioate?
The IUPAC name of disodium;(2S)-2-(octanoylamino)pentanedioate (CID 71587566) is disodium;(2S)-2-(octanoylamino)pentanedioate.
What is the SMILES notation for disodium;(2S)-2-(octanoylamino)pentanedioate?
The canonical SMILES for disodium;(2S)-2-(octanoylamino)pentanedioate is CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-(octanoylamino)pentanedioate?
The InChIKey is JRHWWJSWHFFZRY-XRIOVQLTSA-L. The full InChI is InChI=1S/C13H23NO5.2Na/c1-2-3-4-5-6-7-11(15)14-10(13(18)19)8-9-12(16)17;;/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19);;/q;2*+1/p-2/t10-;;/m0../s1.
What are the key properties of disodium;(2S)-2-(octanoylamino)pentanedioate?
disodium;(2S)-2-(octanoylamino)pentanedioate has a molecular weight of 317.29 g/mol, XLogP of -6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-(octanoylamino)pentanedioate is sourced from PubChem (CID 71587566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).