N-[2-(2-hydroxyethyldisulfanyl)ethyl]-3-methyl-3-(3-methylbutoxy)butanamide;methanol

C15H33NO4S2 — CID 178164257

IUPACN-[2-(2-hydroxyethyldisulfanyl)ethyl]-3-methyl-3-(3-methylbutoxy)butanamide;methanol
SMILESCC(C)CCOC(C)(C)CC(=O)NCCSSCCO.CO
InChIInChI=1S/C14H29NO3S2.CH4O/c1-12(2)5-8-18-14(3,4)11-13(17)15-6-9-19-20-10-7-16;1-2/h12,16H,5-11H2,1-4H3,(H,15,17);2H,1H3
InChIKeyGTVMZJWQSLFFCM-UHFFFAOYSA-N
MW355.57 g/mol
LogP2.32
Rot. Bonds12

About N-[2-(2-hydroxyethyldisulfanyl)ethyl]-3-methyl-3-(3-methylbutoxy)butanamide;methanol

N-[2-(2-hydroxyethyldisulfanyl)ethyl]-3-methyl-3-(3-methylbutoxy)butanamide;methanol (PubChem CID 178164257) has the molecular formula C15H33NO4S2 and a molecular weight of 355.57 g/mol. Its IUPAC name is N-[2-(2-hydroxyethyldisulfanyl)ethyl]-3-methyl-3-(3-methylbutoxy)butanamide;methanol.

Molecular Properties

Compound NameN-[2-(2-hydroxyethyldisulfanyl)ethyl]-3-methyl-3-(3-methylbutoxy)butanamide;methanol
PubChem CID178164257
Molecular FormulaC15H33NO4S2
Molecular Weight355.57 g/mol
Exact Mass355.19
IUPAC NameN-[2-(2-hydroxyethyldisulfanyl)ethyl]-3-methyl-3-(3-methylbutoxy)butanamide;methanol
SMILESCC(C)CCOC(C)(C)CC(=O)NCCSSCCO.CO
InChIInChI=1S/C14H29NO3S2.CH4O/c1-12(2)5-8-18-14(3,4)11-13(17)15-6-9-19-20-10-7-16;1-2/h12,16H,5-11H2,1-4H3,(H,15,17);2H,1H3
InChIKeyGTVMZJWQSLFFCM-UHFFFAOYSA-N
XLogP2.32
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.57
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methyl-2-(3-methylbutoxy)propyl]-3-[[3-[[2-methyl-2-(3-methylbutoxy)propyl]amino]-3-oxopropyl]disulfanyl]propanamide
CID 146510269
3-methyl-N-(3-methylbutyl)-3-[3-methyl-3-(methylamino)butoxy]butanamide
CID 134502890
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
3-methyl-3-(methylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid
CID 145279244
methanamine;N-[3-methyl-3-(3-methylbutoxy)butyl]acetamide
CID 156868708
N,2-dimethyl-2-(3-methylbutoxy)propan-1-amine;2-(methylamino)ethanol
CID 165116641
3,3-dimethyl-N-(3-methylbutyl)butanamide
CID 4634731
N-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide
CID 142243952
3-methyl-3-(3-methylbutoxy)-N-(2-methylpropyl)butanamide;3-methylpyrrolidine-2,5-dione
CID 167448038
4-methyl-4-(3-methylbutoxy)pentanoic acid
CID 89044410
N-[2-[2-[3-[ethyl(methyl)amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide
CID 172594400
propanamide;2,2,4-trimethyl-4-(3-methylbutoxy)pentane
CID 167513215

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethyldisulfanyl)ethyl]-3-methyl-3-(3-methylbutoxy)butanamide;methanol?
The IUPAC name of N-[2-(2-hydroxyethyldisulfanyl)ethyl]-3-methyl-3-(3-methylbutoxy)butanamide;methanol (CID 178164257) is N-[2-(2-hydroxyethyldisulfanyl)ethyl]-3-methyl-3-(3-methylbutoxy)butanamide;methanol.
What is the SMILES notation for N-[2-(2-hydroxyethyldisulfanyl)ethyl]-3-methyl-3-(3-methylbutoxy)butanamide;methanol?
The canonical SMILES for N-[2-(2-hydroxyethyldisulfanyl)ethyl]-3-methyl-3-(3-methylbutoxy)butanamide;methanol is CC(C)CCOC(C)(C)CC(=O)NCCSSCCO.CO.
What is the InChIKey of N-[2-(2-hydroxyethyldisulfanyl)ethyl]-3-methyl-3-(3-methylbutoxy)butanamide;methanol?
The InChIKey is GTVMZJWQSLFFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3S2.CH4O/c1-12(2)5-8-18-14(3,4)11-13(17)15-6-9-19-20-10-7-16;1-2/h12,16H,5-11H2,1-4H3,(H,15,17);2H,1H3.
What are the key properties of N-[2-(2-hydroxyethyldisulfanyl)ethyl]-3-methyl-3-(3-methylbutoxy)butanamide;methanol?
N-[2-(2-hydroxyethyldisulfanyl)ethyl]-3-methyl-3-(3-methylbutoxy)butanamide;methanol has a molecular weight of 355.57 g/mol, XLogP of 2.32, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethyldisulfanyl)ethyl]-3-methyl-3-(3-methylbutoxy)butanamide;methanol is sourced from PubChem (CID 178164257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).