2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid

C11H20N2O6S — CID 107768155

IUPAC2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
SMILESCCC(C)NC(=O)CS(=O)(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C11H20N2O6S/c1-4-7(2)12-10(15)6-20(18,19)5-9(11(16)17)13-8(3)14/h7,9H,4-6H2,1-3H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyRSYFCFRHCCZFRK-UHFFFAOYSA-N
MW308.36 g/mol
LogP-1.09
Rot. Bonds8

About 2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid

2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid (PubChem CID 107768155) has the molecular formula C11H20N2O6S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
PubChem CID107768155
Molecular FormulaC11H20N2O6S
Molecular Weight308.36 g/mol
Exact Mass308.10
IUPAC Name2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
SMILESCCC(C)NC(=O)CS(=O)(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C11H20N2O6S/c1-4-7(2)12-10(15)6-20(18,19)5-9(11(16)17)13-8(3)14/h7,9H,4-6H2,1-3H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyRSYFCFRHCCZFRK-UHFFFAOYSA-N
XLogP-1.09
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107774946
2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768273
(2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid
CID 107775123
2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid
CID 119223785
(2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid
CID 107774907
2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
CID 64914330
2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid
CID 107768193
2-acetamido-3-pentan-3-ylsulfonylpropanoic acid
CID 107768298
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid
CID 82182568
(2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid
CID 119361439
(2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid
CID 107774996

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid?
The IUPAC name of 2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid (CID 107768155) is 2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid is CCC(C)NC(=O)CS(=O)(=O)CC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid?
The InChIKey is RSYFCFRHCCZFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O6S/c1-4-7(2)12-10(15)6-20(18,19)5-9(11(16)17)13-8(3)14/h7,9H,4-6H2,1-3H3,(H,12,15)(H,13,14)(H,16,17).
What are the key properties of 2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid?
2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid has a molecular weight of 308.36 g/mol, XLogP of -1.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid is sourced from PubChem (CID 107768155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).