methyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate

C14H18N2O4S — CID 8766158

IUPACmethyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C14H18N2O4S/c1-20-13(18)7-8-21-10-12(17)16-14(19)15-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,15,16,17,19)
InChIKeyKPOLLBVWLZPGFS-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.31
Rot. Bonds7

About methyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate

methyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 8766158) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate
PubChem CID8766158
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Namemethyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C14H18N2O4S/c1-20-13(18)7-8-21-10-12(17)16-14(19)15-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,15,16,17,19)
InChIKeyKPOLLBVWLZPGFS-UHFFFAOYSA-N
XLogP1.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate
CID 60715884
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2583376
N-benzyl-2-butylsulfanylacetamide
CID 112781296
2-benzylsulfanyl-N-(2-methylpropylcarbamoyl)acetamide
CID 2647854
6-(benzylcarbamoylamino)-6-oxohexanoic acid
CID 43447266
N-benzyl-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064867
3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid
CID 119912328
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 55321524
N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide
CID 24595014
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-ethoxyacetate
CID 2563950
N-(benzylcarbamoyl)-3-(4-benzylpiperazin-1-yl)propanamide
CID 46551381
2-O-[2-(benzylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506533

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate (CID 8766158) is methyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate is COC(=O)CCSCC(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of methyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is KPOLLBVWLZPGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-20-13(18)7-8-21-10-12(17)16-14(19)15-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,15,16,17,19).
What are the key properties of methyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate?
methyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 310.38 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 8766158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).