6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid

C21H38N2O3S — CID 169290786

IUPAC6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid
SMILESCCCCCCCCCCCCCC(=O)NC(CCCCN=C=S)C(=O)O
InChIInChI=1S/C21H38N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-20(24)23-19(21(25)26)15-13-14-17-22-18-27/h19H,2-17H2,1H3,(H,23,24)(H,25,26)
InChIKeyGSOUYKZRYFETIH-UHFFFAOYSA-N
MW398.61 g/mol
LogP5.53
Rot. Bonds19

About 6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid

6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid (PubChem CID 169290786) has the molecular formula C21H38N2O3S and a molecular weight of 398.61 g/mol. Its IUPAC name is 6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid.

Molecular Properties

Compound Name6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid
PubChem CID169290786
Molecular FormulaC21H38N2O3S
Molecular Weight398.61 g/mol
Exact Mass398.26
IUPAC Name6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid
SMILESCCCCCCCCCCCCCC(=O)NC(CCCCN=C=S)C(=O)O
InChIInChI=1S/C21H38N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-20(24)23-19(21(25)26)15-13-14-17-22-18-27/h19H,2-17H2,1H3,(H,23,24)(H,25,26)
InChIKeyGSOUYKZRYFETIH-UHFFFAOYSA-N
XLogP5.53
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

sodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate
CID 102408292
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
2-(dodecylamino)-6-isothiocyanatohexanoic acid
CID 169308286
6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid
CID 169308291
(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
2-(7-methyloctanoylamino)hexanoic acid
CID 118160586
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
2-(4-hydroxybutanoylamino)heptanoic acid
CID 170404241
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563

Frequently Asked Questions

What is the IUPAC name of 6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid?
The IUPAC name of 6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid (CID 169290786) is 6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid.
What is the SMILES notation for 6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid?
The canonical SMILES for 6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid is CCCCCCCCCCCCCC(=O)NC(CCCCN=C=S)C(=O)O.
What is the InChIKey of 6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid?
The InChIKey is GSOUYKZRYFETIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-20(24)23-19(21(25)26)15-13-14-17-22-18-27/h19H,2-17H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid?
6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid has a molecular weight of 398.61 g/mol, XLogP of 5.53, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid is sourced from PubChem (CID 169290786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).