sodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate

C27H53N2NaO6S — CID 139808991

IUPACsodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate
SMILESCCCCCCCCCCCCCCNC(=O)[C@H](COS(=O)(=O)[O-])NC(=O)CCCCCCCCC.[Na+]
InChIInChI=1S/C27H54N2O6S.Na/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-28-27(31)25(24-35-36(32,33)34)29-26(30)22-20-18-16-10-8-6-4-2;/h25H,3-24H2,1-2H3,(H,28,31)(H,29,30)(H,32,33,34);/q;+1/p-1/t25-;/m0./s1
InChIKeyCTLFTZGODSAXGB-UQIIZPHYSA-M
MW556.79 g/mol
LogP2.91
Rot. Bonds26

About sodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate

sodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate (PubChem CID 139808991) has the molecular formula C27H53N2NaO6S and a molecular weight of 556.79 g/mol. Its IUPAC name is sodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate.

Molecular Properties

Compound Namesodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate
PubChem CID139808991
Molecular FormulaC27H53N2NaO6S
Molecular Weight556.79 g/mol
Exact Mass556.35
IUPAC Namesodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate
SMILESCCCCCCCCCCCCCCNC(=O)[C@H](COS(=O)(=O)[O-])NC(=O)CCCCCCCCC.[Na+]
InChIInChI=1S/C27H54N2O6S.Na/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-28-27(31)25(24-35-36(32,33)34)29-26(30)22-20-18-16-10-8-6-4-2;/h25H,3-24H2,1-2H3,(H,28,31)(H,29,30)(H,32,33,34);/q;+1/p-1/t25-;/m0./s1
InChIKeyCTLFTZGODSAXGB-UQIIZPHYSA-M
XLogP2.91
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.79
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
CID 155935614
N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
CID 167356517
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
sodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate
CID 172548220
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769

Frequently Asked Questions

What is the IUPAC name of sodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate?
The IUPAC name of sodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate (CID 139808991) is sodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate.
What is the SMILES notation for sodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate?
The canonical SMILES for sodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate is CCCCCCCCCCCCCCNC(=O)[C@H](COS(=O)(=O)[O-])NC(=O)CCCCCCCCC.[Na+].
What is the InChIKey of sodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate?
The InChIKey is CTLFTZGODSAXGB-UQIIZPHYSA-M. The full InChI is InChI=1S/C27H54N2O6S.Na/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-28-27(31)25(24-35-36(32,33)34)29-26(30)22-20-18-16-10-8-6-4-2;/h25H,3-24H2,1-2H3,(H,28,31)(H,29,30)(H,32,33,34);/q;+1/p-1/t25-;/m0./s1.
What are the key properties of sodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate?
sodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate has a molecular weight of 556.79 g/mol, XLogP of 2.91, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate is sourced from PubChem (CID 139808991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).