2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid

C17H27NO2S — CID 106807412

IUPAC2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid
SMILESCCCNC(CC)(CCCSc1ccccc1C)C(=O)O
InChIInChI=1S/C17H27NO2S/c1-4-12-18-17(5-2,16(19)20)11-8-13-21-15-10-7-6-9-14(15)3/h6-7,9-10,18H,4-5,8,11-13H2,1-3H3,(H,19,20)
InChIKeyRYDCSUHZCSMVEG-UHFFFAOYSA-N
MW309.47 g/mol
LogP4.10
Rot. Bonds10

About 2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid

2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid (PubChem CID 106807412) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is 2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid
PubChem CID106807412
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Name2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid
SMILESCCCNC(CC)(CCCSc1ccccc1C)C(=O)O
InChIInChI=1S/C17H27NO2S/c1-4-12-18-17(5-2,16(19)20)11-8-13-21-15-10-7-6-9-14(15)3/h6-7,9-10,18H,4-5,8,11-13H2,1-3H3,(H,19,20)
InChIKeyRYDCSUHZCSMVEG-UHFFFAOYSA-N
XLogP4.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 54.10
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-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 63464597
5-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 63465122
5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807405
2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid
CID 106807267
5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807484
1-methyl-2-undecylsulfanylbenzene
CID 173415196
2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine
CID 62576594
2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
CID 106807470
2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid
CID 106807340
5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol
CID 106810893
2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid
CID 106807288
5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807590

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid?
The IUPAC name of 2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid (CID 106807412) is 2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid.
What is the SMILES notation for 2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid?
The canonical SMILES for 2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid is CCCNC(CC)(CCCSc1ccccc1C)C(=O)O.
What is the InChIKey of 2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid?
The InChIKey is RYDCSUHZCSMVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-4-12-18-17(5-2,16(19)20)11-8-13-21-15-10-7-6-9-14(15)3/h6-7,9-10,18H,4-5,8,11-13H2,1-3H3,(H,19,20).
What are the key properties of 2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid?
2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid has a molecular weight of 309.47 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid is sourced from PubChem (CID 106807412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).