lithium 2-(octadecanoylamino)-3-sulfanylpropanoate

C21H40LiNO3S — CID 87246338

IUPAClithium 2-(octadecanoylamino)-3-sulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CS)C(=O)[O-].[Li+]
InChIInChI=1S/C21H41NO3S.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19(18-26)21(24)25;/h19,26H,2-18H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1
InChIKeyPUNISYZMIBYMAG-UHFFFAOYSA-M
MW393.56 g/mol
LogP1.42
Rot. Bonds19

About lithium 2-(octadecanoylamino)-3-sulfanylpropanoate

lithium 2-(octadecanoylamino)-3-sulfanylpropanoate (PubChem CID 87246338) has the molecular formula C21H40LiNO3S and a molecular weight of 393.56 g/mol. Its IUPAC name is lithium 2-(octadecanoylamino)-3-sulfanylpropanoate.

Molecular Properties

Compound Namelithium 2-(octadecanoylamino)-3-sulfanylpropanoate
PubChem CID87246338
Molecular FormulaC21H40LiNO3S
Molecular Weight393.56 g/mol
Exact Mass393.29
IUPAC Namelithium 2-(octadecanoylamino)-3-sulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CS)C(=O)[O-].[Li+]
InChIInChI=1S/C21H41NO3S.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19(18-26)21(24)25;/h19,26H,2-18H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1
InChIKeyPUNISYZMIBYMAG-UHFFFAOYSA-M
XLogP1.42
TPSA69.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

lithium (2R)-2-(octadecanoylamino)-3-sulfanylpropanoate
CID 87246339
sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate
CID 71466595
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate
CID 140657768
dipotassium;(2S)-2-(dodecanoylamino)butanedioate
CID 87121612
N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
CID 155935614
5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
CID 20606586
dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
CID 157493011
zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)
CID 157255279
aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)
CID 173022348
calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
CID 139597136
potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285

Frequently Asked Questions

What is the IUPAC name of lithium 2-(octadecanoylamino)-3-sulfanylpropanoate?
The IUPAC name of lithium 2-(octadecanoylamino)-3-sulfanylpropanoate (CID 87246338) is lithium 2-(octadecanoylamino)-3-sulfanylpropanoate.
What is the SMILES notation for lithium 2-(octadecanoylamino)-3-sulfanylpropanoate?
The canonical SMILES for lithium 2-(octadecanoylamino)-3-sulfanylpropanoate is CCCCCCCCCCCCCCCCCC(=O)NC(CS)C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-(octadecanoylamino)-3-sulfanylpropanoate?
The InChIKey is PUNISYZMIBYMAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H41NO3S.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19(18-26)21(24)25;/h19,26H,2-18H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1.
What are the key properties of lithium 2-(octadecanoylamino)-3-sulfanylpropanoate?
lithium 2-(octadecanoylamino)-3-sulfanylpropanoate has a molecular weight of 393.56 g/mol, XLogP of 1.42, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(octadecanoylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 87246338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).