2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid

C8H14N2O6S — CID 107768273

IUPAC2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid
SMILESCNC(=O)CS(=O)(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C8H14N2O6S/c1-5(11)10-6(8(13)14)3-17(15,16)4-7(12)9-2/h6H,3-4H2,1-2H3,(H,9,12)(H,10,11)(H,13,14)
InChIKeyBAZHMLIBJWVIHD-UHFFFAOYSA-N
MW266.27 g/mol
LogP-2.26
Rot. Bonds6

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

2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid (PubChem CID 107768273) has the molecular formula C8H14N2O6S and a molecular weight of 266.27 g/mol. Its IUPAC name is 2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid
PubChem CID107768273
Molecular FormulaC8H14N2O6S
Molecular Weight266.27 g/mol
Exact Mass266.06
IUPAC Name2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid
SMILESCNC(=O)CS(=O)(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C8H14N2O6S/c1-5(11)10-6(8(13)14)3-17(15,16)4-7(12)9-2/h6H,3-4H2,1-2H3,(H,9,12)(H,10,11)(H,13,14)
InChIKeyBAZHMLIBJWVIHD-UHFFFAOYSA-N
XLogP-2.26
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 5-2.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768155
(2R)-2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107774946
(2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid
CID 107775123
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid
CID 107774950
2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
CID 64914330
2-acetamido-3-(cyclobutylmethylsulfonyl)propanoic acid
CID 107768084
2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid
CID 107768193
2-acetamido-3-pentan-3-ylsulfonylpropanoic acid
CID 107768298
(2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid
CID 107774907
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid?
The IUPAC name of 2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid (CID 107768273) is 2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid is CNC(=O)CS(=O)(=O)CC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid?
The InChIKey is BAZHMLIBJWVIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O6S/c1-5(11)10-6(8(13)14)3-17(15,16)4-7(12)9-2/h6H,3-4H2,1-2H3,(H,9,12)(H,10,11)(H,13,14).
What are the key properties of 2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid?
2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid has a molecular weight of 266.27 g/mol, XLogP of -2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid is sourced from PubChem (CID 107768273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).