(2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid

C10H15N3O2S — CID 122050754

IUPAC(2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid
SMILESCSc1cncc(N[C@@H](C(=O)O)C(C)C)n1
InChIInChI=1S/C10H15N3O2S/c1-6(2)9(10(14)15)13-7-4-11-5-8(12-7)16-3/h4-6,9H,1-3H3,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKeyLJCDPRLHOFBEDE-SECBINFHSA-N
MW241.32 g/mol
LogP1.72
Rot. Bonds5

About (2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid

(2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid (PubChem CID 122050754) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid
PubChem CID122050754
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name(2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid
SMILESCSc1cncc(N[C@@H](C(=O)O)C(C)C)n1
InChIInChI=1S/C10H15N3O2S/c1-6(2)9(10(14)15)13-7-4-11-5-8(12-7)16-3/h4-6,9H,1-3H3,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKeyLJCDPRLHOFBEDE-SECBINFHSA-N
XLogP1.72
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid (CID 122050754) is (2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid is CSc1cncc(N[C@@H](C(=O)O)C(C)C)n1.
What is the InChIKey of (2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid?
The InChIKey is LJCDPRLHOFBEDE-SECBINFHSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-6(2)9(10(14)15)13-7-4-11-5-8(12-7)16-3/h4-6,9H,1-3H3,(H,12,13)(H,14,15)/t9-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid?
(2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid has a molecular weight of 241.32 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid is sourced from PubChem (CID 122050754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).