6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid

C23H44N2O5S — CID 101015983

IUPAC6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid
SMILESC=CCN(CCCCC(NC(=O)CCCCCCCCC)C(=O)O)S(=O)(=O)CCCC
InChIInChI=1S/C23H44N2O5S/c1-4-7-9-10-11-12-13-17-22(26)24-21(23(27)28)16-14-15-19-25(18-6-3)31(29,30)20-8-5-2/h6,21H,3-5,7-20H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyQDYOIGHSAMGQPA-UHFFFAOYSA-N
MW460.68 g/mol
LogP4.48
Rot. Bonds21

About 6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid

6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid (PubChem CID 101015983) has the molecular formula C23H44N2O5S and a molecular weight of 460.68 g/mol. Its IUPAC name is 6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid.

Molecular Properties

Compound Name6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid
PubChem CID101015983
Molecular FormulaC23H44N2O5S
Molecular Weight460.68 g/mol
Exact Mass460.30
IUPAC Name6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid
SMILESC=CCN(CCCCC(NC(=O)CCCCCCCCC)C(=O)O)S(=O)(=O)CCCC
InChIInChI=1S/C23H44N2O5S/c1-4-7-9-10-11-12-13-17-22(26)24-21(23(27)28)16-14-15-19-25(18-6-3)31(29,30)20-8-5-2/h6,21H,3-5,7-20H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyQDYOIGHSAMGQPA-UHFFFAOYSA-N
XLogP4.48
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.68
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid
CID 101015975
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-2-(dodecanoylamino)-4-sulfobutanoic acid
CID 99120920
(2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid
CID 175032297
2-(7-methyloctanoylamino)hexanoic acid
CID 118160586
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
2-(4-hydroxybutanoylamino)heptanoic acid
CID 170404241
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521

Frequently Asked Questions

What is the IUPAC name of 6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid?
The IUPAC name of 6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid (CID 101015983) is 6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid.
What is the SMILES notation for 6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid?
The canonical SMILES for 6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid is C=CCN(CCCCC(NC(=O)CCCCCCCCC)C(=O)O)S(=O)(=O)CCCC.
What is the InChIKey of 6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid?
The InChIKey is QDYOIGHSAMGQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O5S/c1-4-7-9-10-11-12-13-17-22(26)24-21(23(27)28)16-14-15-19-25(18-6-3)31(29,30)20-8-5-2/h6,21H,3-5,7-20H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid?
6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid has a molecular weight of 460.68 g/mol, XLogP of 4.48, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid is sourced from PubChem (CID 101015983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).