3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid

C9H16N2O5S — CID 43237259

IUPAC3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCOCCNC(=O)NC(=O)CSCCC(=O)O
InChIInChI=1S/C9H16N2O5S/c1-16-4-3-10-9(15)11-7(12)6-17-5-2-8(13)14/h2-6H2,1H3,(H,13,14)(H2,10,11,12,15)
InChIKeyMZCJGWFWEPUKKH-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.33
Rot. Bonds8

About 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid

3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237259) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237259
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCOCCNC(=O)NC(=O)CSCCC(=O)O
InChIInChI=1S/C9H16N2O5S/c1-16-4-3-10-9(15)11-7(12)6-17-5-2-8(13)14/h2-6H2,1H3,(H,13,14)(H2,10,11,12,15)
InChIKeyMZCJGWFWEPUKKH-UHFFFAOYSA-N
XLogP-0.33
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethylsulfanyl)-N-(2-methoxyethylcarbamoyl)acetamide
CID 43392468
3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 66138241
3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid
CID 115731555
4-(3-methoxypropylcarbamoylamino)-4-oxobutanoic acid
CID 43153371
2-(3-hydroxybutan-2-ylsulfanyl)-N-(2-methoxyethylcarbamoyl)acetamide
CID 103705609
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502
N-(2-methoxyethylcarbamoyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 29318007
2-(4-bromophenyl)sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide
CID 7995383
N-(2-methoxyethylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2651102
2-(2-cyanoethylsulfanyl)-N-(2-methoxyethyl)acetamide
CID 82181436
3-(3-methoxypropylsulfanyl)propanoic acid
CID 60779029
N-(2-methoxyethyl)-3-(methylamino)propanamide
CID 43827811

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid (CID 43237259) is 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid is COCCNC(=O)NC(=O)CSCCC(=O)O.
What is the InChIKey of 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is MZCJGWFWEPUKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-16-4-3-10-9(15)11-7(12)6-17-5-2-8(13)14/h2-6H2,1H3,(H,13,14)(H2,10,11,12,15).
What are the key properties of 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 264.30 g/mol, XLogP of -0.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).