[2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate

C16H21N3O6S — CID 3530916

IUPAC[2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
SMILESCC(C)C(NS(=O)(=O)C=Cc1ccccc1)C(=O)OCC(=O)NC(N)=O
InChIInChI=1S/C16H21N3O6S/c1-11(2)14(15(21)25-10-13(20)18-16(17)22)19-26(23,24)9-8-12-6-4-3-5-7-12/h3-9,11,14,19H,10H2,1-2H3,(H3,17,18,20,22)
InChIKeyITMUADQBPVEUHM-UHFFFAOYSA-N
MW383.43 g/mol
LogP0.34
Rot. Bonds8

About [2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate

[2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate (PubChem CID 3530916) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
PubChem CID3530916
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
SMILESCC(C)C(NS(=O)(=O)C=Cc1ccccc1)C(=O)OCC(=O)NC(N)=O
InChIInChI=1S/C16H21N3O6S/c1-11(2)14(15(21)25-10-13(20)18-16(17)22)19-26(23,24)9-8-12-6-4-3-5-7-12/h3-9,11,14,19H,10H2,1-2H3,(H3,17,18,20,22)
InChIKeyITMUADQBPVEUHM-UHFFFAOYSA-N
XLogP0.34
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3873515
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
CID 18283563
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3292056
[2-(1H-indol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
CID 2570389
methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate
CID 18204954
(2,3-difluorophenyl)methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
CID 42921231
methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate
CID 42912941
[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573092
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849270
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849280
(E)-N-(3-methylbutan-2-yl)-2-phenylethenesulfonamide
CID 51169033
N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 42910795

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate (CID 3530916) is [2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate is CC(C)C(NS(=O)(=O)C=Cc1ccccc1)C(=O)OCC(=O)NC(N)=O.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate?
The InChIKey is ITMUADQBPVEUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-11(2)14(15(21)25-10-13(20)18-16(17)22)19-26(23,24)9-8-12-6-4-3-5-7-12/h3-9,11,14,19H,10H2,1-2H3,(H3,17,18,20,22).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate?
[2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate has a molecular weight of 383.43 g/mol, XLogP of 0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate is sourced from PubChem (CID 3530916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).