(2S)-4-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]pentanoic acid

C11H17N3O2S — CID 122050109

IUPAC(2S)-4-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]pentanoic acid
SMILESCSc1cncc(N[C@@H](CC(C)C)C(=O)O)n1
InChIInChI=1S/C11H17N3O2S/c1-7(2)4-8(11(15)16)13-9-5-12-6-10(14-9)17-3/h5-8H,4H2,1-3H3,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyIWPNRZZDNKLNEN-QMMMGPOBSA-N
MW255.34 g/mol
LogP2.11
Rot. Bonds6

About (2S)-4-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]pentanoic acid

(2S)-4-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]pentanoic acid (PubChem CID 122050109) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]pentanoic acid
PubChem CID122050109
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name(2S)-4-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]pentanoic acid
SMILESCSc1cncc(N[C@@H](CC(C)C)C(=O)O)n1
InChIInChI=1S/C11H17N3O2S/c1-7(2)4-8(11(15)16)13-9-5-12-6-10(14-9)17-3/h5-8H,4H2,1-3H3,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyIWPNRZZDNKLNEN-QMMMGPOBSA-N
XLogP2.11
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]pentanoic acid with MolForge

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Related Compounds

(2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid
CID 122050754
(2R)-2-[[6-(2-hydroxyethoxy)pyrazin-2-yl]amino]-4-methylpentanoic acid
CID 122049228
4-methyl-2-[(6-pyrazol-1-ylpyrazin-2-yl)amino]pentanoic acid
CID 122062606
(2S)-2-[(5-fluoro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 120964579
2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid
CID 122060719
(2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid
CID 122050140
(2S)-2-[(5-carbamoyl-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122050028
(2R)-2-[[2-(dimethylamino)pyrimidin-4-yl]amino]-4-methylpentanoic acid
CID 122049164
(2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 120964503
2-[(5-bromo-4-methyl-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122062511
(2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid
CID 122050185
2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 66331276

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]pentanoic acid (CID 122050109) is (2S)-4-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]pentanoic acid is CSc1cncc(N[C@@H](CC(C)C)C(=O)O)n1.
What is the InChIKey of (2S)-4-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]pentanoic acid?
The InChIKey is IWPNRZZDNKLNEN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-7(2)4-8(11(15)16)13-9-5-12-6-10(14-9)17-3/h5-8H,4H2,1-3H3,(H,13,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]pentanoic acid?
(2S)-4-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]pentanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]pentanoic acid is sourced from PubChem (CID 122050109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).