2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoic acid

C12H19N3O2S — CID 55247167

IUPAC2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoic acid
SMILESCC(C)NC(C)(CCSc1cnccn1)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-9(2)15-12(3,11(16)17)4-7-18-10-8-13-5-6-14-10/h5-6,8-9,15H,4,7H2,1-3H3,(H,16,17)
InChIKeyFMYHGHRQLSHUKG-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.80
Rot. Bonds7

About 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoic acid

2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoic acid (PubChem CID 55247167) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoic acid
PubChem CID55247167
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoic acid
SMILESCC(C)NC(C)(CCSc1cnccn1)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-9(2)15-12(3,11(16)17)4-7-18-10-8-13-5-6-14-10/h5-6,8-9,15H,4,7H2,1-3H3,(H,16,17)
InChIKeyFMYHGHRQLSHUKG-UHFFFAOYSA-N
XLogP1.80
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(cyclopropylamino)-2-methyl-3-pyrazin-2-ylsulfanylpropanoate
CID 55247166
Ethyl 2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoate
CID 55247357
Ethyl 2-(cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoate
CID 55247358
2-(Propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid
CID 55247551
Methyl 2-(ethylamino)-2-methyl-4-pyrazin-2-ylsulfanylbutanoate
CID 55247552
2-Methyl-2-(propylamino)-4-pyrazin-2-ylsulfanylbutanamide
CID 55247746
2-(Cyclopropylamino)-2-methyl-4-pyrazin-2-ylsulfanylbutanamide
CID 55247747
2-Amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid
CID 55247748
Ethyl 2-(cyclopropylamino)-4-pyrazin-2-ylsulfanylbutanoate
CID 55247940
Ethyl 2-(methylamino)-4-pyrazin-2-ylsulfanylbutanoate
CID 55247941
2-(Cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid
CID 55249872
Ethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate
CID 55249873

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoic acid?
The IUPAC name of 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoic acid (CID 55247167) is 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoic acid.
What is the SMILES notation for 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoic acid?
The canonical SMILES for 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoic acid is CC(C)NC(C)(CCSc1cnccn1)C(=O)O.
What is the InChIKey of 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoic acid?
The InChIKey is FMYHGHRQLSHUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-9(2)15-12(3,11(16)17)4-7-18-10-8-13-5-6-14-10/h5-6,8-9,15H,4,7H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoic acid?
2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoic acid has a molecular weight of 269.37 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoic acid is sourced from PubChem (CID 55247167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).