(2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid

C25H50N2O6S — CID 98048676

IUPAC(2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCCN(CCO)C[C@@H](O)CS(=O)(=O)O
InChIInChI=1S/C25H50N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)26-18-19-27(20-21-28)22-24(29)23-34(31,32)33/h9-10,24,28-29H,2-8,11-23H2,1H3,(H,26,30)(H,31,32,33)/b10-9+/t24-/m1/s1
InChIKeyGDVGKWLZJUOVAW-HBRDYDSTSA-N
MW506.75 g/mol
LogP3.68
Rot. Bonds24

About (2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid

(2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid (PubChem CID 98048676) has the molecular formula C25H50N2O6S and a molecular weight of 506.75 g/mol. Its IUPAC name is (2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid
PubChem CID98048676
Molecular FormulaC25H50N2O6S
Molecular Weight506.75 g/mol
Exact Mass506.34
IUPAC Name(2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCCN(CCO)C[C@@H](O)CS(=O)(=O)O
InChIInChI=1S/C25H50N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)26-18-19-27(20-21-28)22-24(29)23-34(31,32)33/h9-10,24,28-29H,2-8,11-23H2,1H3,(H,26,30)(H,31,32,33)/b10-9+/t24-/m1/s1
InChIKeyGDVGKWLZJUOVAW-HBRDYDSTSA-N
XLogP3.68
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.75
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid with MolForge

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Related Compounds

sodium 2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonate
CID 23668643
sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate
CID 53432490
N-[2-[2,3-dihydroxypropyl(2-hydroxyethyl)amino]ethyl]tetradecanamide
CID 155083884
(E)-N-[2-[ethyl(2-hydroxyethyl)amino]ethyl]octadec-9-enamide
CID 6437128
3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid
CID 137426918
N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide
CID 85077312
sodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate
CID 102267572
N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide
CID 102116577
sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate
CID 57356269
3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid?
The IUPAC name of (2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid (CID 98048676) is (2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid?
The canonical SMILES for (2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid is CCCCCCCC/C=C/CCCCCCCC(=O)NCCN(CCO)C[C@@H](O)CS(=O)(=O)O.
What is the InChIKey of (2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid?
The InChIKey is GDVGKWLZJUOVAW-HBRDYDSTSA-N. The full InChI is InChI=1S/C25H50N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)26-18-19-27(20-21-28)22-24(29)23-34(31,32)33/h9-10,24,28-29H,2-8,11-23H2,1H3,(H,26,30)(H,31,32,33)/b10-9+/t24-/m1/s1.
What are the key properties of (2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid?
(2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid has a molecular weight of 506.75 g/mol, XLogP of 3.68, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 98048676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).