[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate

C16H22N2O4S — CID 4841591

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OC(C(=O)NC(N)=O)C(C)C)cc1
InChIInChI=1S/C16H22N2O4S/c1-10(2)14(15(20)18-16(17)21)22-13(19)8-9-23-12-6-4-11(3)5-7-12/h4-7,10,14H,8-9H2,1-3H3,(H3,17,18,20,21)
InChIKeyIIGIOPORLOURDW-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.24
Rot. Bonds7

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 4841591) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID4841591
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OC(C(=O)NC(N)=O)C(C)C)cc1
InChIInChI=1S/C16H22N2O4S/c1-10(2)14(15(20)18-16(17)21)22-13(19)8-9-23-12-6-4-11(3)5-7-12/h4-7,10,14H,8-9H2,1-3H3,(H3,17,18,20,21)
InChIKeyIIGIOPORLOURDW-UHFFFAOYSA-N
XLogP2.24
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate (CID 4841591) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OC(C(=O)NC(N)=O)C(C)C)cc1.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is IIGIOPORLOURDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-10(2)14(15(20)18-16(17)21)22-13(19)8-9-23-12-6-4-11(3)5-7-12/h4-7,10,14H,8-9H2,1-3H3,(H3,17,18,20,21).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 338.43 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 4841591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).