dipotassium;(2S)-2-(dodecanoylamino)butanedioate

C16H27K2NO5 — CID 87121612

IUPACdipotassium;(2S)-2-(dodecanoylamino)butanedioate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[K+].[K+]
InChIInChI=1S/C16H29NO5.2K/c1-2-3-4-5-6-7-8-9-10-11-14(18)17-13(16(21)22)12-15(19)20;;/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22);;/q;2*+1/p-2/t13-;;/m0../s1
InChIKeySPDCLQHXQLECMT-GXKRWWSZSA-L
MW391.59 g/mol
LogP-5.71
Rot. Bonds14

About dipotassium;(2S)-2-(dodecanoylamino)butanedioate

dipotassium;(2S)-2-(dodecanoylamino)butanedioate (PubChem CID 87121612) has the molecular formula C16H27K2NO5 and a molecular weight of 391.59 g/mol. Its IUPAC name is dipotassium;(2S)-2-(dodecanoylamino)butanedioate.

Molecular Properties

Compound Namedipotassium;(2S)-2-(dodecanoylamino)butanedioate
PubChem CID87121612
Molecular FormulaC16H27K2NO5
Molecular Weight391.59 g/mol
Exact Mass391.12
IUPAC Namedipotassium;(2S)-2-(dodecanoylamino)butanedioate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[K+].[K+]
InChIInChI=1S/C16H29NO5.2K/c1-2-3-4-5-6-7-8-9-10-11-14(18)17-13(16(21)22)12-15(19)20;;/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22);;/q;2*+1/p-2/t13-;;/m0../s1
InChIKeySPDCLQHXQLECMT-GXKRWWSZSA-L
XLogP-5.71
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 5-5.71
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

diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate
CID 139658985
potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285
calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
CID 139597136
lithium 2-(octadecanoylamino)-3-sulfanylpropanoate
CID 87246338
sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate
CID 71466595
lithium (2R)-2-(octadecanoylamino)-3-sulfanylpropanoate
CID 87246339
5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
CID 20606586
aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)
CID 173022348
zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)
CID 157255279
potassium;hydron;(2S)-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanedioate
CID 76960316
potassium;(2S)-2-(dodecanoylamino)butanedioic acid;hydride
CID 174413671
potassium;hydride;2-(tetradecanoylamino)butanedioic acid
CID 175453509

Frequently Asked Questions

What is the IUPAC name of dipotassium;(2S)-2-(dodecanoylamino)butanedioate?
The IUPAC name of dipotassium;(2S)-2-(dodecanoylamino)butanedioate (CID 87121612) is dipotassium;(2S)-2-(dodecanoylamino)butanedioate.
What is the SMILES notation for dipotassium;(2S)-2-(dodecanoylamino)butanedioate?
The canonical SMILES for dipotassium;(2S)-2-(dodecanoylamino)butanedioate is CCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;(2S)-2-(dodecanoylamino)butanedioate?
The InChIKey is SPDCLQHXQLECMT-GXKRWWSZSA-L. The full InChI is InChI=1S/C16H29NO5.2K/c1-2-3-4-5-6-7-8-9-10-11-14(18)17-13(16(21)22)12-15(19)20;;/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22);;/q;2*+1/p-2/t13-;;/m0../s1.
What are the key properties of dipotassium;(2S)-2-(dodecanoylamino)butanedioate?
dipotassium;(2S)-2-(dodecanoylamino)butanedioate has a molecular weight of 391.59 g/mol, XLogP of -5.71, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(2S)-2-(dodecanoylamino)butanedioate is sourced from PubChem (CID 87121612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).