methyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate

C15H24N2O2S — CID 102925808

IUPACmethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate
SMILESCCCNC(CCSc1cc(C)cc(C)n1)C(=O)OC
InChIInChI=1S/C15H24N2O2S/c1-5-7-16-13(15(18)19-4)6-8-20-14-10-11(2)9-12(3)17-14/h9-10,13,16H,5-8H2,1-4H3
InChIKeyXLHBVNLHNUYEDR-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.72
Rot. Bonds8

About methyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate

methyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate (PubChem CID 102925808) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is methyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate
PubChem CID102925808
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Namemethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate
SMILESCCCNC(CCSc1cc(C)cc(C)n1)C(=O)OC
InChIInChI=1S/C15H24N2O2S/c1-5-7-16-13(15(18)19-4)6-8-20-14-10-11(2)9-12(3)17-14/h9-10,13,16H,5-8H2,1-4H3
InChIKeyXLHBVNLHNUYEDR-UHFFFAOYSA-N
XLogP2.72
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate
CID 102925707
5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-propylpentan-2-amine
CID 102926475
methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)butanoate
CID 55145329
N-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethyl]propan-1-amine
CID 102925512
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanehydrazide
CID 102926020
methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate
CID 102925697
1-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol
CID 102926755
methyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate
CID 102925738
methyl (2S)-2-(propylamino)pentanoate
CID 141145827
methyl 2-(propylamino)pentanoate
CID 60795873
methyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate
CID 63034472
4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methylbutan-2-amine
CID 102926370

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate?
The IUPAC name of methyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate (CID 102925808) is methyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate.
What is the SMILES notation for methyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate?
The canonical SMILES for methyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate is CCCNC(CCSc1cc(C)cc(C)n1)C(=O)OC.
What is the InChIKey of methyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate?
The InChIKey is XLHBVNLHNUYEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-5-7-16-13(15(18)19-4)6-8-20-14-10-11(2)9-12(3)17-14/h9-10,13,16H,5-8H2,1-4H3.
What are the key properties of methyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate?
methyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate has a molecular weight of 296.44 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate is sourced from PubChem (CID 102925808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).