4-methylsulfonyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid

C11H15N3O6S — CID 43358794

IUPAC4-methylsulfonyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)Cn1cccnc1=O)C(=O)O
InChIInChI=1S/C11H15N3O6S/c1-21(19,20)6-3-8(10(16)17)13-9(15)7-14-5-2-4-12-11(14)18/h2,4-5,8H,3,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyCLSIJJRLNOIWRN-UHFFFAOYSA-N
MW317.32 g/mol
LogP-1.75
Rot. Bonds7

About 4-methylsulfonyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid

4-methylsulfonyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid (PubChem CID 43358794) has the molecular formula C11H15N3O6S and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
PubChem CID43358794
Molecular FormulaC11H15N3O6S
Molecular Weight317.32 g/mol
Exact Mass317.07
IUPAC Name4-methylsulfonyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)Cn1cccnc1=O)C(=O)O
InChIInChI=1S/C11H15N3O6S/c1-21(19,20)6-3-8(10(16)17)13-9(15)7-14-5-2-4-12-11(14)18/h2,4-5,8H,3,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyCLSIJJRLNOIWRN-UHFFFAOYSA-N
XLogP-1.75
TPSA135.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-Methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43353420
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43469357
(2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 61152275
(2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 65809601
(2S)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 81658725
(2R)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 113571863

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid (CID 43358794) is 4-methylsulfonyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid is CS(=O)(=O)CCC(NC(=O)Cn1cccnc1=O)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The InChIKey is CLSIJJRLNOIWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6S/c1-21(19,20)6-3-8(10(16)17)13-9(15)7-14-5-2-4-12-11(14)18/h2,4-5,8H,3,6-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-methylsulfonyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid?
4-methylsulfonyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid has a molecular weight of 317.32 g/mol, XLogP of -1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43358794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).