3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid

C10H13N3O3S — CID 16770561

IUPAC3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid
SMILESCC(C)(S)C(NC(=O)c1cnccn1)C(=O)O
InChIInChI=1S/C10H13N3O3S/c1-10(2,17)7(9(15)16)13-8(14)6-5-11-3-4-12-6/h3-5,7,17H,1-2H3,(H,13,14)(H,15,16)
InChIKeyAVPNOBGWWTZKEP-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.37
Rot. Bonds4

About 3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid

3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid (PubChem CID 16770561) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid
PubChem CID16770561
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid
SMILESCC(C)(S)C(NC(=O)c1cnccn1)C(=O)O
InChIInChI=1S/C10H13N3O3S/c1-10(2,17)7(9(15)16)13-8(14)6-5-11-3-4-12-6/h3-5,7,17H,1-2H3,(H,13,14)(H,15,16)
InChIKeyAVPNOBGWWTZKEP-UHFFFAOYSA-N
XLogP0.37
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid
CID 67395867
ethane;N-propan-2-ylpyrazine-2-carboxamide
CID 143147775
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid
CID 53362907
N-(2,4-dimethylpentan-3-yl)pyrazine-2-carboxamide
CID 20782723
(2S)-2-(pyrazine-2-carbonylamino)butanedioic acid
CID 112733139
N-[(2S)-1-amino-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 130166243
2-cyclopropyl-2-(pyrazine-2-carbonylamino)acetic acid
CID 62695126
(2S)-4-hydroxy-2-(pyrazine-2-carbonylamino)butanoic acid
CID 107822419
2-(pyrazine-2-carbonylamino)hexanoic acid
CID 43388148
(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid
CID 90269503
3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
CID 119210009
(E)-2-(pyrazine-2-carbonylamino)hex-4-enoic acid
CID 120692944

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid (CID 16770561) is 3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid is CC(C)(S)C(NC(=O)c1cnccn1)C(=O)O.
What is the InChIKey of 3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid?
The InChIKey is AVPNOBGWWTZKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-10(2,17)7(9(15)16)13-8(14)6-5-11-3-4-12-6/h3-5,7,17H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid?
3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid has a molecular weight of 255.30 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid is sourced from PubChem (CID 16770561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).