2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid

C14H23N3O2S — CID 106807470

IUPAC2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
SMILESCCNC(CC)(CCCSc1nccc(C)n1)C(=O)O
InChIInChI=1S/C14H23N3O2S/c1-4-14(12(18)19,16-5-2)8-6-10-20-13-15-9-7-11(3)17-13/h7,9,16H,4-6,8,10H2,1-3H3,(H,18,19)
InChIKeyIRABDOAUHBCMJK-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.50
Rot. Bonds9

About 2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid

2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid (PubChem CID 106807470) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
PubChem CID106807470
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
SMILESCCNC(CC)(CCCSc1nccc(C)n1)C(=O)O
InChIInChI=1S/C14H23N3O2S/c1-4-14(12(18)19,16-5-2)8-6-10-20-13-15-9-7-11(3)17-13/h7,9,16H,4-6,8,10H2,1-3H3,(H,18,19)
InChIKeyIRABDOAUHBCMJK-UHFFFAOYSA-N
XLogP2.50
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 64585843
Methyl 1-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]cyclohexane-1-carboxylate
CID 71891399
2-Acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid
CID 107768386
(2R)-2-acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid
CID 107775192
Methyl 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate
CID 55054090
Methyl 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
CID 55054137
2-Methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanoic acid
CID 55054138
Ethyl 2-amino-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate
CID 55054139
Ethyl 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
CID 55054185
Ethyl 3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate
CID 55054186
2-Methyl-2-(methylamino)-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid
CID 55054232
2-Amino-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
CID 55054233

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid?
The IUPAC name of 2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid (CID 106807470) is 2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid.
What is the SMILES notation for 2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid?
The canonical SMILES for 2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid is CCNC(CC)(CCCSc1nccc(C)n1)C(=O)O.
What is the InChIKey of 2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid?
The InChIKey is IRABDOAUHBCMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-4-14(12(18)19,16-5-2)8-6-10-20-13-15-9-7-11(3)17-13/h7,9,16H,4-6,8,10H2,1-3H3,(H,18,19).
What are the key properties of 2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid?
2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid has a molecular weight of 297.42 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid is sourced from PubChem (CID 106807470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).