[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate

C18H20N2O4S — CID 7962901

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)CCCc1cccs1)c1ccccc1
InChIInChI=1S/C18H20N2O4S/c1-19-18(23)20-17(22)16(13-7-3-2-4-8-13)24-15(21)11-5-9-14-10-6-12-25-14/h2-4,6-8,10,12,16H,5,9,11H2,1H3,(H2,19,20,22,23)/t16-/m0/s1
InChIKeyAWMBSHMGSQWNBT-INIZCTEOSA-N
MW360.44 g/mol
LogP2.81
Rot. Bonds7

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate (PubChem CID 7962901) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate
PubChem CID7962901
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)CCCc1cccs1)c1ccccc1
InChIInChI=1S/C18H20N2O4S/c1-19-18(23)20-17(22)16(13-7-3-2-4-8-13)24-15(21)11-5-9-14-10-6-12-25-14/h2-4,6-8,10,12,16H,5,9,11H2,1H3,(H2,19,20,22,23)/t16-/m0/s1
InChIKeyAWMBSHMGSQWNBT-INIZCTEOSA-N
XLogP2.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-thiophen-2-ylpropanoate
CID 8533898
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-thiophen-3-ylpropanoate
CID 8654709
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7808145
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylacetate
CID 7799353
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2-methoxyphenyl)propanoate
CID 8524352
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 7776199
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-acetylphenoxy)butanoate
CID 7196589
[(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 7962650
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (3R)-3-phenylbutanoate
CID 7228141
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 46811429
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 29353828
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenoxy)propanoate
CID 9139594

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate (CID 7962901) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate is CNC(=O)NC(=O)[C@@H](OC(=O)CCCc1cccs1)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate?
The InChIKey is AWMBSHMGSQWNBT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-19-18(23)20-17(22)16(13-7-3-2-4-8-13)24-15(21)11-5-9-14-10-6-12-25-14/h2-4,6-8,10,12,16H,5,9,11H2,1H3,(H2,19,20,22,23)/t16-/m0/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate has a molecular weight of 360.44 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7962901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).