3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid

C14H25NO3S — CID 114236760

IUPAC3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid
SMILESCSC1CCCN(C(=O)CC(C)(C)CC(=O)O)CC1
InChIInChI=1S/C14H25NO3S/c1-14(2,10-13(17)18)9-12(16)15-7-4-5-11(19-3)6-8-15/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyOVYOYLWOECGQGA-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.62
Rot. Bonds5

About 3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid

3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid (PubChem CID 114236760) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid
PubChem CID114236760
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid
SMILESCSC1CCCN(C(=O)CC(C)(C)CC(=O)O)CC1
InChIInChI=1S/C14H25NO3S/c1-14(2,10-13(17)18)9-12(16)15-7-4-5-11(19-3)6-8-15/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyOVYOYLWOECGQGA-UHFFFAOYSA-N
XLogP2.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-Dimethyl-5-oxo-5-(1,3-thiazolidin-3-yl)pentanoic acid
CID 132459323
5-(Azepan-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 4545178
5-Oxo-5-(1,4-thiazepan-4-yl)pentanoic acid
CID 61419511
2-[1-[2-Oxo-2-(1,4-thiazepan-4-yl)ethyl]cyclopentyl]acetic acid
CID 61419722
3,3-Dimethyl-5-oxo-5-(1,4-thiazepan-4-yl)pentanoic acid
CID 62933047
3,3-Dimethyl-5-[methyl(thiolan-3-yl)amino]-5-oxopentanoic acid
CID 62933172
3,3-Dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid
CID 62934719
3-Methyl-5-oxo-5-(1,4-thiazepan-4-yl)pentanoic acid
CID 62965262
3,3-Dimethyl-5-(4-methylazepan-1-yl)-5-oxopentanoic acid
CID 63622052
3,3-Dimethyl-5-(3-methylsulfanylpropylamino)-5-oxopentanoic acid
CID 63981669
3,3-Dimethyl-5-(3-methylthiomorpholin-4-yl)-5-oxopentanoic acid
CID 64040373
5-(2,6-Dimethylthiomorpholin-4-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 64119156

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid (CID 114236760) is 3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid is CSC1CCCN(C(=O)CC(C)(C)CC(=O)O)CC1.
What is the InChIKey of 3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid?
The InChIKey is OVYOYLWOECGQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-14(2,10-13(17)18)9-12(16)15-7-4-5-11(19-3)6-8-15/h11H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid?
3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid has a molecular weight of 287.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 114236760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).