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

C8H14N2O4S — CID 43082893

IUPAC2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCNC(=O)NC(=O)C(C)SC(C)C(=O)O
InChIInChI=1S/C8H14N2O4S/c1-4(15-5(2)7(12)13)6(11)10-8(14)9-3/h4-5H,1-3H3,(H,12,13)(H2,9,10,11,14)
InChIKeyKPIDXAVYIRIBSC-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.04
Rot. Bonds4

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

2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid (PubChem CID 43082893) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
PubChem CID43082893
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCNC(=O)NC(=O)C(C)SC(C)C(=O)O
InChIInChI=1S/C8H14N2O4S/c1-4(15-5(2)7(12)13)6(11)10-8(14)9-3/h4-5H,1-3H3,(H,12,13)(H2,9,10,11,14)
InChIKeyKPIDXAVYIRIBSC-UHFFFAOYSA-N
XLogP0.04
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 66138721
(2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 94200044
(2S)-2-cyclopentylsulfanyl-N-(methylcarbamoyl)propanamide
CID 7398190
2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
CID 16527785
2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 45282097
2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid
CID 43086545
2-(1-amino-1-oxopropan-2-yl)sulfanylpropanoic acid
CID 43082896
(2R)-N-(methylcarbamoyl)-2-(2,4,6-trimethylphenyl)sulfanylpropanamide
CID 7799494
2-aminooxy-N-(methylcarbamoyl)propanamide
CID 106938638
3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid
CID 43468682
azane;2-(1-carboxyethyldisulfanyl)propanoic acid
CID 173332153
(2R)-2-(2,5-dimethylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 7458289

Frequently Asked Questions

What is the IUPAC name of 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid (CID 43082893) is 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid is CNC(=O)NC(=O)C(C)SC(C)C(=O)O.
What is the InChIKey of 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The InChIKey is KPIDXAVYIRIBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-4(15-5(2)7(12)13)6(11)10-8(14)9-3/h4-5H,1-3H3,(H,12,13)(H2,9,10,11,14).
What are the key properties of 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid has a molecular weight of 234.28 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43082893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).