(2S)-3-methyl-2-[(6-thiophen-2-ylpyrazin-2-yl)amino]butanoic acid

C13H15N3O2S — CID 122049811

IUPAC(2S)-3-methyl-2-[(6-thiophen-2-ylpyrazin-2-yl)amino]butanoic acid
SMILESCC(C)[C@H](Nc1cncc(-c2cccs2)n1)C(=O)O
InChIInChI=1S/C13H15N3O2S/c1-8(2)12(13(17)18)16-11-7-14-6-9(15-11)10-4-3-5-19-10/h3-8,12H,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyPJSCPXAPSATMKG-LBPRGKRZSA-N
MW277.35 g/mol
LogP2.73
Rot. Bonds5

About (2S)-3-methyl-2-[(6-thiophen-2-ylpyrazin-2-yl)amino]butanoic acid

(2S)-3-methyl-2-[(6-thiophen-2-ylpyrazin-2-yl)amino]butanoic acid (PubChem CID 122049811) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(6-thiophen-2-ylpyrazin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(6-thiophen-2-ylpyrazin-2-yl)amino]butanoic acid
PubChem CID122049811
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name(2S)-3-methyl-2-[(6-thiophen-2-ylpyrazin-2-yl)amino]butanoic acid
SMILESCC(C)[C@H](Nc1cncc(-c2cccs2)n1)C(=O)O
InChIInChI=1S/C13H15N3O2S/c1-8(2)12(13(17)18)16-11-7-14-6-9(15-11)10-4-3-5-19-10/h3-8,12H,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyPJSCPXAPSATMKG-LBPRGKRZSA-N
XLogP2.73
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[(6-thiophen-2-ylpyrazin-2-yl)amino]butanoic acid with MolForge

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Related Compounds

(2R)-3-methyl-2-[(6-methylsulfanylpyrazin-2-yl)amino]butanoic acid
CID 122050754
2-[(6-thiophen-2-ylpyridazin-3-yl)amino]propanoic acid
CID 82087110
(2S)-3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 61137275
(2R)-3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 79010933
(2R)-3-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 93263493
3-methyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylamino]butanoic acid
CID 43468711
2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-methylbutanoic acid
CID 119348272
(2S)-3-methyl-2-(pyridin-3-ylamino)butanoic acid
CID 59166574
3-methyl-2-(pyridazin-3-ylamino)butanoic acid
CID 82239340
2,6-bis(5-thiophen-2-ylthiophen-2-yl)pyrazine
CID 59488709
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 100515605
6-thiophen-2-ylpyridine-3-carboxylic acid
CID 15411144

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(6-thiophen-2-ylpyrazin-2-yl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(6-thiophen-2-ylpyrazin-2-yl)amino]butanoic acid (CID 122049811) is (2S)-3-methyl-2-[(6-thiophen-2-ylpyrazin-2-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(6-thiophen-2-ylpyrazin-2-yl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(6-thiophen-2-ylpyrazin-2-yl)amino]butanoic acid is CC(C)[C@H](Nc1cncc(-c2cccs2)n1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(6-thiophen-2-ylpyrazin-2-yl)amino]butanoic acid?
The InChIKey is PJSCPXAPSATMKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8(2)12(13(17)18)16-11-7-14-6-9(15-11)10-4-3-5-19-10/h3-8,12H,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(6-thiophen-2-ylpyrazin-2-yl)amino]butanoic acid?
(2S)-3-methyl-2-[(6-thiophen-2-ylpyrazin-2-yl)amino]butanoic acid has a molecular weight of 277.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(6-thiophen-2-ylpyrazin-2-yl)amino]butanoic acid is sourced from PubChem (CID 122049811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).