4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid

C8H14N2O6S — CID 43357084

IUPAC4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
SMILESCS(=O)(=O)CCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C8H14N2O6S/c1-17(15,16)3-2-7(12)10-5(8(13)14)4-6(9)11/h5H,2-4H2,1H3,(H2,9,11)(H,10,12)(H,13,14)
InChIKeyDQZSEFRTQIMVQF-UHFFFAOYSA-N
MW266.27 g/mol
LogP-2.13
Rot. Bonds7

About 4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid

4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid (PubChem CID 43357084) has the molecular formula C8H14N2O6S and a molecular weight of 266.27 g/mol. Its IUPAC name is 4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
PubChem CID43357084
Molecular FormulaC8H14N2O6S
Molecular Weight266.27 g/mol
Exact Mass266.06
IUPAC Name4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
SMILESCS(=O)(=O)CCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C8H14N2O6S/c1-17(15,16)3-2-7(12)10-5(8(13)14)4-6(9)11/h5H,2-4H2,1H3,(H2,9,11)(H,10,12)(H,13,14)
InChIKeyDQZSEFRTQIMVQF-UHFFFAOYSA-N
XLogP-2.13
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 5-2.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid
CID 61144470
(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 82813823
4-amino-4-oxo-2-(pentanoylamino)butanoic acid
CID 43175996
(2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid
CID 103870299
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2R)-4-amino-2-(4-methoxypentanoylamino)-4-oxobutanoic acid
CID 107821409
(2R)-4-amino-2-(3-aminobutanoylamino)-4-oxobutanoic acid
CID 103870227
methyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate
CID 43623416
4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 104517415
(2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid
CID 166594796
4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid
CID 43171415

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid (CID 43357084) is 4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid is CS(=O)(=O)CCC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid?
The InChIKey is DQZSEFRTQIMVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O6S/c1-17(15,16)3-2-7(12)10-5(8(13)14)4-6(9)11/h5H,2-4H2,1H3,(H2,9,11)(H,10,12)(H,13,14).
What are the key properties of 4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid?
4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid has a molecular weight of 266.27 g/mol, XLogP of -2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 43357084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).