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

C10H18N2O5S — CID 66138241

IUPAC3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCOCCNC(=O)NC(=O)CSC(C)CC(=O)O
InChIInChI=1S/C10H18N2O5S/c1-7(5-9(14)15)18-6-8(13)12-10(16)11-3-4-17-2/h7H,3-6H2,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyMCAQNNDNVGQBQZ-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.05
Rot. Bonds8

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

3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 66138241) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID66138241
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCOCCNC(=O)NC(=O)CSC(C)CC(=O)O
InChIInChI=1S/C10H18N2O5S/c1-7(5-9(14)15)18-6-8(13)12-10(16)11-3-4-17-2/h7H,3-6H2,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyMCAQNNDNVGQBQZ-UHFFFAOYSA-N
XLogP0.05
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.05
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-(3-hydroxybutan-2-ylsulfanyl)-N-(2-methoxyethylcarbamoyl)acetamide
CID 103705609
3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237259
2-(1-aminopropan-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide
CID 66244137
2-(2-hydroxyethylsulfanyl)-N-(2-methoxyethylcarbamoyl)acetamide
CID 43392468
2-(4-aminobutan-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide
CID 66229989
3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid
CID 66138071
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
4-(3-methoxypropylcarbamoylamino)-4-oxobutanoic acid
CID 43153371
2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]-propylamino]acetic acid
CID 61007591
3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid
CID 105354229

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid (CID 66138241) is 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid is COCCNC(=O)NC(=O)CSC(C)CC(=O)O.
What is the InChIKey of 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is MCAQNNDNVGQBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-7(5-9(14)15)18-6-8(13)12-10(16)11-3-4-17-2/h7H,3-6H2,1-2H3,(H,14,15)(H2,11,12,13,16).
What are the key properties of 3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 278.33 g/mol, XLogP of 0.05, 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]sulfanylbutanoic acid is sourced from PubChem (CID 66138241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).