2-cyclopropyl-2-(cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoic acid

C13H17N3O2S — CID 63921061

IUPAC2-cyclopropyl-2-(cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoic acid
SMILESO=C(O)C(CSc1cnccn1)(NC1CC1)C1CC1
InChIInChI=1S/C13H17N3O2S/c17-12(18)13(9-1-2-9,16-10-3-4-10)8-19-11-7-14-5-6-15-11/h5-7,9-10,16H,1-4,8H2,(H,17,18)
InChIKeyCBJNGCDXNFJWJV-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.55
Rot. Bonds7

About 2-cyclopropyl-2-(cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoic acid

2-cyclopropyl-2-(cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoic acid (PubChem CID 63921061) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-cyclopropyl-2-(cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoic acid
PubChem CID63921061
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name2-cyclopropyl-2-(cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoic acid
SMILESO=C(O)C(CSc1cnccn1)(NC1CC1)C1CC1
InChIInChI=1S/C13H17N3O2S/c17-12(18)13(9-1-2-9,16-10-3-4-10)8-19-11-7-14-5-6-15-11/h5-7,9-10,16H,1-4,8H2,(H,17,18)
InChIKeyCBJNGCDXNFJWJV-UHFFFAOYSA-N
XLogP1.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoic acid?
The IUPAC name of 2-cyclopropyl-2-(cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoic acid (CID 63921061) is 2-cyclopropyl-2-(cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoic acid is O=C(O)C(CSc1cnccn1)(NC1CC1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoic acid?
The InChIKey is CBJNGCDXNFJWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c17-12(18)13(9-1-2-9,16-10-3-4-10)8-19-11-7-14-5-6-15-11/h5-7,9-10,16H,1-4,8H2,(H,17,18).
What are the key properties of 2-cyclopropyl-2-(cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoic acid?
2-cyclopropyl-2-(cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoic acid has a molecular weight of 279.36 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(cyclopropylamino)-3-pyrazin-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 63921061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).