2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid

C11H23NO3S — CID 106807651

IUPAC2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid
SMILESCCC(CCCSC(C)CO)(NC)C(=O)O
InChIInChI=1S/C11H23NO3S/c1-4-11(12-3,10(14)15)6-5-7-16-9(2)8-13/h9,12-13H,4-8H2,1-3H3,(H,14,15)
InChIKeyDXLLFDQLGLETSS-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.33
Rot. Bonds9

About 2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid

2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid (PubChem CID 106807651) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Name2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid
PubChem CID106807651
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid
SMILESCCC(CCCSC(C)CO)(NC)C(=O)O
InChIInChI=1S/C11H23NO3S/c1-4-11(12-3,10(14)15)6-5-7-16-9(2)8-13/h9,12-13H,4-8H2,1-3H3,(H,14,15)
InChIKeyDXLLFDQLGLETSS-UHFFFAOYSA-N
XLogP1.33
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid
CID 106807340
2-ethyl-2-(ethylamino)-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid
CID 107755851
5-ethoxy-2-ethyl-2-(methylamino)pentanoic acid
CID 106806917
5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106807286
2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid
CID 106807413
2-ethyl-2-(methylamino)-5-(4-propan-2-ylpiperidin-1-yl)pentanoic acid
CID 106806550
5-(2,2-difluoroethoxy)-2-ethyl-2-(methylamino)pentanoic acid
CID 106807139
2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
CID 106807442
2-ethyl-4-methyl-2-(methylamino)hexanoic acid
CID 43753669
2-ethyl-2-(ethylamino)-5-(2-methylbutylsulfanyl)pentanoic acid
CID 107756102
2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid
CID 106807263
5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 66138640

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid?
The IUPAC name of 2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid (CID 106807651) is 2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid.
What is the SMILES notation for 2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid?
The canonical SMILES for 2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid is CCC(CCCSC(C)CO)(NC)C(=O)O.
What is the InChIKey of 2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid?
The InChIKey is DXLLFDQLGLETSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-4-11(12-3,10(14)15)6-5-7-16-9(2)8-13/h9,12-13H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid?
2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid has a molecular weight of 249.38 g/mol, XLogP of 1.33, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid is sourced from PubChem (CID 106807651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).