(2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid

C9H16N2O7S — CID 55205376

IUPAC(2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H16N2O7S/c1-18-7(12)5-6(8(13)14)11-9(15)10-3-4-19(2,16)17/h6H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t6-/m0/s1
InChIKeyZZSQZXIBLMNZGT-LURJTMIESA-N
MW296.30 g/mol
LogP-1.65
Rot. Bonds7

About (2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid

(2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 55205376) has the molecular formula C9H16N2O7S and a molecular weight of 296.30 g/mol. Its IUPAC name is (2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid
PubChem CID55205376
Molecular FormulaC9H16N2O7S
Molecular Weight296.30 g/mol
Exact Mass296.07
IUPAC Name(2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H16N2O7S/c1-18-7(12)5-6(8(13)14)11-9(15)10-3-4-19(2,16)17/h6H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t6-/m0/s1
InChIKeyZZSQZXIBLMNZGT-LURJTMIESA-N
XLogP-1.65
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
CID 63305115
3-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid
CID 61206300
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid
CID 81085605
(2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
CID 113494173
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307403
(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 63307007
(2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid
CID 106191557
2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid
CID 106340544
(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 107827205
(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 63307314
(2R)-2-(2-aminoethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107826511
(2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid
CID 63305203

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid (CID 55205376) is (2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)NCCS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid?
The InChIKey is ZZSQZXIBLMNZGT-LURJTMIESA-N. The full InChI is InChI=1S/C9H16N2O7S/c1-18-7(12)5-6(8(13)14)11-9(15)10-3-4-19(2,16)17/h6H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t6-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid?
(2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 296.30 g/mol, XLogP of -1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 55205376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).