2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid

C8H16N2O5S — CID 106110510

IUPAC2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid
SMILESCOC(CNC(=O)NCCS(C)=O)C(=O)O
InChIInChI=1S/C8H16N2O5S/c1-15-6(7(11)12)5-10-8(13)9-3-4-16(2)14/h6H,3-5H2,1-2H3,(H,11,12)(H2,9,10,13)
InChIKeyZVSGZDFQQZELGC-UHFFFAOYSA-N
MW252.29 g/mol
LogP-1.24
Rot. Bonds7

About 2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid

2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid (PubChem CID 106110510) has the molecular formula C8H16N2O5S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid
PubChem CID106110510
Molecular FormulaC8H16N2O5S
Molecular Weight252.29 g/mol
Exact Mass252.08
IUPAC Name2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid
SMILESCOC(CNC(=O)NCCS(C)=O)C(=O)O
InChIInChI=1S/C8H16N2O5S/c1-15-6(7(11)12)5-10-8(13)9-3-4-16(2)14/h6H,3-5H2,1-2H3,(H,11,12)(H2,9,10,13)
InChIKeyZVSGZDFQQZELGC-UHFFFAOYSA-N
XLogP-1.24
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-3-(4-methoxybutylcarbamoylamino)propanoic acid
CID 106110012
3-[(5-amino-5-oxopentyl)carbamoylamino]-2-methoxypropanoic acid
CID 106239007
2-methoxy-3-(5-methoxypentylcarbamoylamino)propanoic acid
CID 114144824
3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid
CID 106110715
2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid
CID 106110030
2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
CID 106110731
1-methoxy-3-(2-methylsulfinylethyl)urea
CID 131206804
2-methoxy-3-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 106109788
2-methoxy-3-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]propanoic acid
CID 106110317
3-[2-(2-fluorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
CID 106109609
2-methoxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid
CID 106110007
3-(2-ethylhexylcarbamoylamino)-2-methoxypropanoic acid
CID 106110667

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid?
The IUPAC name of 2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid (CID 106110510) is 2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid is COC(CNC(=O)NCCS(C)=O)C(=O)O.
What is the InChIKey of 2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid?
The InChIKey is ZVSGZDFQQZELGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O5S/c1-15-6(7(11)12)5-10-8(13)9-3-4-16(2)14/h6H,3-5H2,1-2H3,(H,11,12)(H2,9,10,13).
What are the key properties of 2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid?
2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid has a molecular weight of 252.29 g/mol, XLogP of -1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106110510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).