[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate

C20H22N2O4S — CID 7842858

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate
SMILESCC(C)[C@H](OC(=O)[C@@H](Sc1ccccc1)c1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C20H22N2O4S/c1-13(2)16(18(23)22-20(21)25)26-19(24)17(14-9-5-3-6-10-14)27-15-11-7-4-8-12-15/h3-13,16-17H,1-2H3,(H3,21,22,23,25)/t16-,17-/m0/s1
InChIKeyIBDCBCDQLZLGDI-IRXDYDNUSA-N
MW386.47 g/mol
LogP3.28
Rot. Bonds7

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate (PubChem CID 7842858) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate
PubChem CID7842858
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate
SMILESCC(C)[C@H](OC(=O)[C@@H](Sc1ccccc1)c1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C20H22N2O4S/c1-13(2)16(18(23)22-20(21)25)26-19(24)17(14-9-5-3-6-10-14)27-15-11-7-4-8-12-15/h3-13,16-17H,1-2H3,(H3,21,22,23,25)/t16-,17-/m0/s1
InChIKeyIBDCBCDQLZLGDI-IRXDYDNUSA-N
XLogP3.28
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate with MolForge

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Related Compounds

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-phenylsulfanylpropanoate
CID 7806532
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate
CID 7811330
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842838
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821241
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-phenylbenzoate
CID 18080375
propan-2-yl (2S)-2-methyl-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]propanoate
CID 95781063
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-phenoxyacetate
CID 7980312
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617065
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617063
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
CID 7866412
[(1R)-2-oxo-1,2-diphenylethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 2386634
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842871

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate (CID 7842858) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate is CC(C)[C@H](OC(=O)[C@@H](Sc1ccccc1)c1ccccc1)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The InChIKey is IBDCBCDQLZLGDI-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13(2)16(18(23)22-20(21)25)26-19(24)17(14-9-5-3-6-10-14)27-15-11-7-4-8-12-15/h3-13,16-17H,1-2H3,(H3,21,22,23,25)/t16-,17-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate has a molecular weight of 386.47 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate is sourced from PubChem (CID 7842858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).