(Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid

C18H34N2O5S — CID 118256706

IUPAC(Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid
SMILESCNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C18H34N2O5S/c1-19-17(21)18(22)20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-26(23,24)25/h5,7H,2-4,6,8-16H2,1H3,(H,19,21)(H,20,22)(H,23,24,25)/b7-5-
InChIKeyUIICGPJGDFLLHO-ALCCZGGFSA-N
MW390.55 g/mol
LogP2.58
Rot. Bonds15

About (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid

(Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid (PubChem CID 118256706) has the molecular formula C18H34N2O5S and a molecular weight of 390.55 g/mol. Its IUPAC name is (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid.

Molecular Properties

Compound Name(Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid
PubChem CID118256706
Molecular FormulaC18H34N2O5S
Molecular Weight390.55 g/mol
Exact Mass390.22
IUPAC Name(Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid
SMILESCNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C18H34N2O5S/c1-19-17(21)18(22)20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-26(23,24)25/h5,7H,2-4,6,8-16H2,1H3,(H,19,21)(H,20,22)(H,23,24,25)/b7-5-
InChIKeyUIICGPJGDFLLHO-ALCCZGGFSA-N
XLogP2.58
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 91456629
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550
4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid
CID 101284524
3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
N'-[(Z)-13-[[hydroxy(oxido)amino]methoxy]tridec-5-enyl]-N-methyloxamide
CID 163891057
16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid
CID 138712454
N'-[(Z)-16-(benzenesulfonamido)-16-hydroxyhexadec-5-enyl]-N-methyloxamide
CID 138613777
sodium;hydride;(Z)-octadec-9-ene-1-sulfonic acid
CID 173328346
3-(methylcarbamothioylamino)propane-1-sulfonic acid
CID 121342410
hexadec-4-ene-1-sulfonic acid
CID 54039350
3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid
CID 101283798
2-(tetracos-15-enoylamino)ethanesulfonic acid
CID 53394525

Frequently Asked Questions

What is the IUPAC name of (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid?
The IUPAC name of (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid (CID 118256706) is (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid.
What is the SMILES notation for (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid?
The canonical SMILES for (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid is CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCS(=O)(=O)O.
What is the InChIKey of (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid?
The InChIKey is UIICGPJGDFLLHO-ALCCZGGFSA-N. The full InChI is InChI=1S/C18H34N2O5S/c1-19-17(21)18(22)20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-26(23,24)25/h5,7H,2-4,6,8-16H2,1H3,(H,19,21)(H,20,22)(H,23,24,25)/b7-5-.
What are the key properties of (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid?
(Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid has a molecular weight of 390.55 g/mol, XLogP of 2.58, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid is sourced from PubChem (CID 118256706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).