4-hydroxy-3,3-dimethyl-N-[2-(4-methylsulfanylbutanoylamino)ethyl]butanamide

C13H26N2O3S — CID 137383427

IUPAC4-hydroxy-3,3-dimethyl-N-[2-(4-methylsulfanylbutanoylamino)ethyl]butanamide
SMILESCSCCCC(=O)NCCNC(=O)CC(C)(C)CO
InChIInChI=1S/C13H26N2O3S/c1-13(2,10-16)9-12(18)15-7-6-14-11(17)5-4-8-19-3/h16H,4-10H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyFPGMJBOEOWXFQJ-UHFFFAOYSA-N
MW290.43 g/mol
LogP0.77
Rot. Bonds10

About 4-hydroxy-3,3-dimethyl-N-[2-(4-methylsulfanylbutanoylamino)ethyl]butanamide

4-hydroxy-3,3-dimethyl-N-[2-(4-methylsulfanylbutanoylamino)ethyl]butanamide (PubChem CID 137383427) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 4-hydroxy-3,3-dimethyl-N-[2-(4-methylsulfanylbutanoylamino)ethyl]butanamide.

Molecular Properties

Compound Name4-hydroxy-3,3-dimethyl-N-[2-(4-methylsulfanylbutanoylamino)ethyl]butanamide
PubChem CID137383427
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name4-hydroxy-3,3-dimethyl-N-[2-(4-methylsulfanylbutanoylamino)ethyl]butanamide
SMILESCSCCCC(=O)NCCNC(=O)CC(C)(C)CO
InChIInChI=1S/C13H26N2O3S/c1-13(2,10-16)9-12(18)15-7-6-14-11(17)5-4-8-19-3/h16H,4-10H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyFPGMJBOEOWXFQJ-UHFFFAOYSA-N
XLogP0.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 25170536
CID 25170536
CID 54533737
CID 54533737
CID 121329374
CID 121329374
CID 121329382
CID 121329382
CID 121329395
CID 121329395
CID 134225112
CID 134225112
CID 137383416
CID 137383416
CID 137383420
CID 137383420
CID 137383422
CID 137383422
CID 137383446
CID 137383446
CID 137383450
CID 137383450
CID 138497832
CID 138497832

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,3-dimethyl-N-[2-(4-methylsulfanylbutanoylamino)ethyl]butanamide?
The IUPAC name of 4-hydroxy-3,3-dimethyl-N-[2-(4-methylsulfanylbutanoylamino)ethyl]butanamide (CID 137383427) is 4-hydroxy-3,3-dimethyl-N-[2-(4-methylsulfanylbutanoylamino)ethyl]butanamide.
What is the SMILES notation for 4-hydroxy-3,3-dimethyl-N-[2-(4-methylsulfanylbutanoylamino)ethyl]butanamide?
The canonical SMILES for 4-hydroxy-3,3-dimethyl-N-[2-(4-methylsulfanylbutanoylamino)ethyl]butanamide is CSCCCC(=O)NCCNC(=O)CC(C)(C)CO.
What is the InChIKey of 4-hydroxy-3,3-dimethyl-N-[2-(4-methylsulfanylbutanoylamino)ethyl]butanamide?
The InChIKey is FPGMJBOEOWXFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-13(2,10-16)9-12(18)15-7-6-14-11(17)5-4-8-19-3/h16H,4-10H2,1-3H3,(H,14,17)(H,15,18).
What are the key properties of 4-hydroxy-3,3-dimethyl-N-[2-(4-methylsulfanylbutanoylamino)ethyl]butanamide?
4-hydroxy-3,3-dimethyl-N-[2-(4-methylsulfanylbutanoylamino)ethyl]butanamide has a molecular weight of 290.43 g/mol, XLogP of 0.77, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,3-dimethyl-N-[2-(4-methylsulfanylbutanoylamino)ethyl]butanamide is sourced from PubChem (CID 137383427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).