4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid

C16H25NO2S — CID 64711087

IUPAC4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
SMILESCCNC(C)(CC(C)Sc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C16H25NO2S/c1-6-17-16(5,15(18)19)10-13(4)20-14-9-11(2)7-8-12(14)3/h7-9,13,17H,6,10H2,1-5H3,(H,18,19)
InChIKeyQBKNJOFMUZXKDY-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.63
Rot. Bonds7

About 4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid

4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid (PubChem CID 64711087) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
PubChem CID64711087
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
SMILESCCNC(C)(CC(C)Sc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C16H25NO2S/c1-6-17-16(5,15(18)19)10-13(4)20-14-9-11(2)7-8-12(14)3/h7-9,13,17H,6,10H2,1-5H3,(H,18,19)
InChIKeyQBKNJOFMUZXKDY-UHFFFAOYSA-N
XLogP3.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
CID 64709839
4-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanamide
CID 64710913
4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64709700
2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid
CID 64704900
ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate
CID 64709365
4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 64712032
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 64703316
2-(ethylamino)-2-methyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pentanoic acid
CID 106925088
2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid
CID 107782178
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 79792319
2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
CID 64702709
methyl 4-(2,5-dimethylphenoxy)-2-(ethylamino)-2-methylpentanoate
CID 64706636

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid?
The IUPAC name of 4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid (CID 64711087) is 4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid.
What is the SMILES notation for 4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid?
The canonical SMILES for 4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid is CCNC(C)(CC(C)Sc1cc(C)ccc1C)C(=O)O.
What is the InChIKey of 4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid?
The InChIKey is QBKNJOFMUZXKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-6-17-16(5,15(18)19)10-13(4)20-14-9-11(2)7-8-12(14)3/h7-9,13,17H,6,10H2,1-5H3,(H,18,19).
What are the key properties of 4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid?
4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid has a molecular weight of 295.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid is sourced from PubChem (CID 64711087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).