4-methylsulfonyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid

C10H13N3O6S — CID 43105233

IUPAC4-methylsulfonyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1c[nH]c(=O)cn1)C(=O)O
InChIInChI=1S/C10H13N3O6S/c1-20(18,19)3-2-6(10(16)17)13-9(15)7-4-12-8(14)5-11-7/h4-6H,2-3H2,1H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyIVXMIBIOIBARLC-UHFFFAOYSA-N
MW303.30 g/mol
LogP-1.61
Rot. Bonds6

About 4-methylsulfonyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid

4-methylsulfonyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid (PubChem CID 43105233) has the molecular formula C10H13N3O6S and a molecular weight of 303.30 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
PubChem CID43105233
Molecular FormulaC10H13N3O6S
Molecular Weight303.30 g/mol
Exact Mass303.05
IUPAC Name4-methylsulfonyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1c[nH]c(=O)cn1)C(=O)O
InChIInChI=1S/C10H13N3O6S/c1-20(18,19)3-2-6(10(16)17)13-9(15)7-4-12-8(14)5-11-7/h4-6H,2-3H2,1H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyIVXMIBIOIBARLC-UHFFFAOYSA-N
XLogP-1.61
TPSA146.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 5-1.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
CID 28788935
(2S)-4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
CID 28788937
4-methylsulfanyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid
CID 43210977
4-Methylsulfonyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 43211268
2-ethyl-3-(6-oxo-1H-pyrazine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 55236872
2-[(1,1-dioxothiolan-3-yl)-(6-oxo-1H-pyrazine-3-carbonyl)amino]acetic acid
CID 60845905
3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]thiolane-3-carboxylic acid
CID 61685883
2-[1,1-dioxo-4-(6-oxo-1H-pyrazine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 80516856

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid (CID 43105233) is 4-methylsulfonyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid is CS(=O)(=O)CCC(NC(=O)c1c[nH]c(=O)cn1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid?
The InChIKey is IVXMIBIOIBARLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6S/c1-20(18,19)3-2-6(10(16)17)13-9(15)7-4-12-8(14)5-11-7/h4-6H,2-3H2,1H3,(H,12,14)(H,13,15)(H,16,17).
What are the key properties of 4-methylsulfonyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid?
4-methylsulfonyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid has a molecular weight of 303.30 g/mol, XLogP of -1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43105233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).