5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid

C17H27NO2S — CID 63464597

IUPAC5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CCCSc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C17H27NO2S/c1-5-10-18-17(4,16(19)20)9-6-11-21-15-12-13(2)7-8-14(15)3/h7-8,12,18H,5-6,9-11H2,1-4H3,(H,19,20)
InChIKeyMRHOMKOFGDNDQQ-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.02
Rot. Bonds9

About 5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid

5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid (PubChem CID 63464597) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
PubChem CID63464597
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CCCSc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C17H27NO2S/c1-5-10-18-17(4,16(19)20)9-6-11-21-15-12-13(2)7-8-14(15)3/h7-8,12,18H,5-6,9-11H2,1-4H3,(H,19,20)
InChIKeyMRHOMKOFGDNDQQ-UHFFFAOYSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.02
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

5-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 63465122
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 79792319
2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid
CID 106807412
methyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate
CID 107782098
5-(2,5-dimethylphenyl)sulfanyl-2,2-dimethylpentan-1-amine
CID 65255604
6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol
CID 64806590
4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid
CID 62647548
4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
CID 64711087
1-amino-6-(2,5-dimethylphenyl)sulfanyl-2-methylhexan-2-ol
CID 64813625
methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate
CID 106925308
methyl 2-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propylamino)pentanoate
CID 106925078
4-(2,5-dimethylphenyl)sulfanylbutan-2-one
CID 43226054

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid?
The IUPAC name of 5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid (CID 63464597) is 5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid.
What is the SMILES notation for 5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid?
The canonical SMILES for 5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid is CCCNC(C)(CCCSc1cc(C)ccc1C)C(=O)O.
What is the InChIKey of 5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid?
The InChIKey is MRHOMKOFGDNDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-5-10-18-17(4,16(19)20)9-6-11-21-15-12-13(2)7-8-14(15)3/h7-8,12,18H,5-6,9-11H2,1-4H3,(H,19,20).
What are the key properties of 5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid?
5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid has a molecular weight of 309.48 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid is sourced from PubChem (CID 63464597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).