4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide

C14H29NO2S — CID 109380170

IUPAC4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide
SMILESCC(C)(C)SCCCC(=O)NCC(O)C(C)(C)C
InChIInChI=1S/C14H29NO2S/c1-13(2,3)11(16)10-15-12(17)8-7-9-18-14(4,5)6/h11,16H,7-10H2,1-6H3,(H,15,17)
InChIKeyBATUKVDCOZUXRK-UHFFFAOYSA-N
MW275.46 g/mol
LogP2.82
Rot. Bonds6

About 4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide

4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide (PubChem CID 109380170) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide.

Molecular Properties

Compound Name4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide
PubChem CID109380170
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Name4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide
SMILESCC(C)(C)SCCCC(=O)NCC(O)C(C)(C)C
InChIInChI=1S/C14H29NO2S/c1-13(2,3)11(16)10-15-12(17)8-7-9-18-14(4,5)6/h11,16H,7-10H2,1-6H3,(H,15,17)
InChIKeyBATUKVDCOZUXRK-UHFFFAOYSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide
CID 96542840
(2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide
CID 58709671
4-tert-butylsulfanyl-N-[(1-hydroxycyclohexyl)methyl]butanamide
CID 109379715
2-tert-butylsulfanyl-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120829687
4-tert-butylsulfanyl-N-[2-(furan-2-yl)-2-hydroxypropyl]butanamide
CID 109379769
2-(4-acetamidophenyl)-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]acetamide
CID 96542842
2-(4-acetamidophenyl)-N-(2-hydroxy-3,3-dimethylbutyl)acetamide
CID 71848986
4-amino-N-(2-methoxy-3,3-dimethylbutyl)butanamide;hydrochloride
CID 119341487
2-tert-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]acetamide;hydrochloride
CID 120651812
4-chloro-N-(2,3,3-trimethylbutyl)butanamide
CID 83142123
4-amino-N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]butanamide;hydrochloride
CID 119328673
5-[(2-tert-butyl-4,4-dimethylpentyl)amino]-5-oxopentanoic acid
CID 89215888

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide?
The IUPAC name of 4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide (CID 109380170) is 4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide.
What is the SMILES notation for 4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide?
The canonical SMILES for 4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide is CC(C)(C)SCCCC(=O)NCC(O)C(C)(C)C.
What is the InChIKey of 4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide?
The InChIKey is BATUKVDCOZUXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-13(2,3)11(16)10-15-12(17)8-7-9-18-14(4,5)6/h11,16H,7-10H2,1-6H3,(H,15,17).
What are the key properties of 4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide?
4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide has a molecular weight of 275.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide is sourced from PubChem (CID 109380170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).