2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid

C7H12N2O6S — CID 43117010

IUPAC2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid
SMILESCNC(=O)NC(=O)C(C)S(=O)(=O)CC(=O)O
InChIInChI=1S/C7H12N2O6S/c1-4(6(12)9-7(13)8-2)16(14,15)3-5(10)11/h4H,3H2,1-2H3,(H,10,11)(H2,8,9,12,13)
InChIKeyWFFBAFYTHSBBCX-UHFFFAOYSA-N
MW252.25 g/mol
LogP-1.67
Rot. Bonds4

About 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid

2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid (PubChem CID 43117010) has the molecular formula C7H12N2O6S and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid
PubChem CID43117010
Molecular FormulaC7H12N2O6S
Molecular Weight252.25 g/mol
Exact Mass252.04
IUPAC Name2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid
SMILESCNC(=O)NC(=O)C(C)S(=O)(=O)CC(=O)O
InChIInChI=1S/C7H12N2O6S/c1-4(6(12)9-7(13)8-2)16(14,15)3-5(10)11/h4H,3H2,1-2H3,(H,10,11)(H2,8,9,12,13)
InChIKeyWFFBAFYTHSBBCX-UHFFFAOYSA-N
XLogP-1.67
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(Carbamoylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 24690586
3-[2-(Carbamoylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 24711773
3-[1-(Methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43082840
2-[1-(Methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43082893
2-[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43082895
2-[1-(Methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylacetic acid
CID 43082972
2-[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylacetic acid
CID 43082974
3-[2-(Methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43091316
2-[2-(Methylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid
CID 43091420
2-[1-(Methylamino)-1-oxopropan-2-yl]sulfonylacetic acid
CID 43116999
2-[1-(Ethylamino)-1-oxopropan-2-yl]sulfonylacetic acid
CID 43117001
2-[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid
CID 43117007

Frequently Asked Questions

What is the IUPAC name of 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid?
The IUPAC name of 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid (CID 43117010) is 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid.
What is the SMILES notation for 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid?
The canonical SMILES for 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid is CNC(=O)NC(=O)C(C)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid?
The InChIKey is WFFBAFYTHSBBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O6S/c1-4(6(12)9-7(13)8-2)16(14,15)3-5(10)11/h4H,3H2,1-2H3,(H,10,11)(H2,8,9,12,13).
What are the key properties of 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid?
2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid has a molecular weight of 252.25 g/mol, XLogP of -1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid is sourced from PubChem (CID 43117010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).