N-hexyl-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide

C14H28N2O2S — CID 137397755

IUPACN-hexyl-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide
SMILESCCCCCCNC(=O)C(CCSC)NCC1CO1
InChIInChI=1S/C14H28N2O2S/c1-3-4-5-6-8-15-14(17)13(7-9-19-2)16-10-12-11-18-12/h12-13,16H,3-11H2,1-2H3,(H,15,17)
InChIKeyTUXGXUXDJRFDGF-UHFFFAOYSA-N
MW288.46 g/mol
LogP1.79
Rot. Bonds12

About N-hexyl-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide

N-hexyl-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide (PubChem CID 137397755) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is N-hexyl-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide.

Molecular Properties

Compound NameN-hexyl-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide
PubChem CID137397755
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC NameN-hexyl-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide
SMILESCCCCCCNC(=O)C(CCSC)NCC1CO1
InChIInChI=1S/C14H28N2O2S/c1-3-4-5-6-8-15-14(17)13(7-9-19-2)16-10-12-11-18-12/h12-13,16H,3-11H2,1-2H3,(H,15,17)
InChIKeyTUXGXUXDJRFDGF-UHFFFAOYSA-N
XLogP1.79
TPSA53.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid
CID 175569587
(2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide
CID 88782162
10-(oxiran-2-ylmethyl)-N-[6-[10-(oxiran-2-ylmethyl)octadecanoylamino]hexyl]octadecanamide
CID 87578056
2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanyl-N-pentylbutanamide
CID 43002628
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
2-methyl-N-nonyldecanamide
CID 141429494
N-(oxiran-2-ylmethyl)pentadecan-1-amine;hydrobromide
CID 174322767
(2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid
CID 98398294
11-[[(2R)-2-(decanoylamino)-4-methylsulfanylbutanoyl]amino]-N-(pyridin-4-ylmethyl)undecanamide
CID 25030615
2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid
CID 174835481
(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
CID 114125345
N-hexyl-5-(2-methylidenehydrazinyl)-2-(octadecylamino)pentanamide
CID 174995817

Frequently Asked Questions

What is the IUPAC name of N-hexyl-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide?
The IUPAC name of N-hexyl-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide (CID 137397755) is N-hexyl-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide.
What is the SMILES notation for N-hexyl-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide?
The canonical SMILES for N-hexyl-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide is CCCCCCNC(=O)C(CCSC)NCC1CO1.
What is the InChIKey of N-hexyl-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide?
The InChIKey is TUXGXUXDJRFDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-3-4-5-6-8-15-14(17)13(7-9-19-2)16-10-12-11-18-12/h12-13,16H,3-11H2,1-2H3,(H,15,17).
What are the key properties of N-hexyl-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide?
N-hexyl-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide has a molecular weight of 288.46 g/mol, XLogP of 1.79, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide is sourced from PubChem (CID 137397755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).