2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid

C6H11NO5S — CID 62899487

IUPAC2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid
SMILESCCC(C(N)=O)S(=O)(=O)CC(=O)O
InChIInChI=1S/C6H11NO5S/c1-2-4(6(7)10)13(11,12)3-5(8)9/h4H,2-3H2,1H3,(H2,7,10)(H,8,9)
InChIKeyMRCPTJCYKJMTST-UHFFFAOYSA-N
MW209.22 g/mol
LogP-1.25
Rot. Bonds5

About 2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid

2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid (PubChem CID 62899487) has the molecular formula C6H11NO5S and a molecular weight of 209.22 g/mol. Its IUPAC name is 2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid
PubChem CID62899487
Molecular FormulaC6H11NO5S
Molecular Weight209.22 g/mol
Exact Mass209.04
IUPAC Name2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid
SMILESCCC(C(N)=O)S(=O)(=O)CC(=O)O
InChIInChI=1S/C6H11NO5S/c1-2-4(6(7)10)13(11,12)3-5(8)9/h4H,2-3H2,1H3,(H2,7,10)(H,8,9)
InChIKeyMRCPTJCYKJMTST-UHFFFAOYSA-N
XLogP-1.25
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-butan-2-yl]sulfonylacetic acid
CID 28744627
2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid
CID 105354486
2-(1-amino-1-oxobutan-2-yl)sulfonyl-2-methylpropanoic acid
CID 81230042
2-sulfamoylbutanoic acid
CID 21241990
2,2-bis(ethylsulfonyl)acetamide
CID 57211118
ethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate
CID 113248134
2-methylsulfonylpentanamide
CID 87057703
methyl 2-ethylsulfonylbutanoate
CID 117037767
2-chlorosulfonylbutanoic acid
CID 21454133
2-amino-2-ethylsulfonylacetamide
CID 154362595
2-methylsulfonylbutanoic acid
CID 18360997
2-(1-aminoheptan-3-ylsulfonyl)acetic acid
CID 176561305

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid?
The IUPAC name of 2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid (CID 62899487) is 2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid.
What is the SMILES notation for 2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid?
The canonical SMILES for 2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid is CCC(C(N)=O)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid?
The InChIKey is MRCPTJCYKJMTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO5S/c1-2-4(6(7)10)13(11,12)3-5(8)9/h4H,2-3H2,1H3,(H2,7,10)(H,8,9).
What are the key properties of 2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid?
2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid has a molecular weight of 209.22 g/mol, XLogP of -1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid is sourced from PubChem (CID 62899487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).