2-cyclopropyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropanoic acid

C13H19N3O2S — CID 63921256

IUPAC2-cyclopropyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropanoic acid
SMILESCC(C)NC(CSc1cnccn1)(C(=O)O)C1CC1
InChIInChI=1S/C13H19N3O2S/c1-9(2)16-13(12(17)18,10-3-4-10)8-19-11-7-14-5-6-15-11/h5-7,9-10,16H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyAIHFNMYZMQBBHF-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.80
Rot. Bonds7

About 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropanoic acid

2-cyclopropyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropanoic acid (PubChem CID 63921256) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropanoic acid
PubChem CID63921256
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-cyclopropyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropanoic acid
SMILESCC(C)NC(CSc1cnccn1)(C(=O)O)C1CC1
InChIInChI=1S/C13H19N3O2S/c1-9(2)16-13(12(17)18,10-3-4-10)8-19-11-7-14-5-6-15-11/h5-7,9-10,16H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyAIHFNMYZMQBBHF-UHFFFAOYSA-N
XLogP1.80
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoic acid
CID 55247167
2-(Propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid
CID 55247551
Methyl 2-(ethylamino)-2-methyl-4-pyrazin-2-ylsulfanylbutanoate
CID 55247552
2-Amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid
CID 55247748
2-(Cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid
CID 55249872
Ethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate
CID 55249873
Methyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate
CID 63381203
2-(Propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropanoic acid
CID 63381204
2-(Cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoic acid
CID 63381205
Methyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate
CID 63381208
Ethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate
CID 63381209
Methyl 2-(ethylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate
CID 63381251

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropanoic acid?
The IUPAC name of 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropanoic acid (CID 63921256) is 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropanoic acid is CC(C)NC(CSc1cnccn1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropanoic acid?
The InChIKey is AIHFNMYZMQBBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9(2)16-13(12(17)18,10-3-4-10)8-19-11-7-14-5-6-15-11/h5-7,9-10,16H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropanoic acid?
2-cyclopropyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropanoic acid has a molecular weight of 281.38 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-cyclopropyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 63921256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).