[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate

C21H22N2O6 — CID 7839628

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate
SMILESCC(C)[C@H](OC(=O)COc1ccc(C(=O)c2ccccc2)cc1)C(=O)NC(N)=O
InChIInChI=1S/C21H22N2O6/c1-13(2)19(20(26)23-21(22)27)29-17(24)12-28-16-10-8-15(9-11-16)18(25)14-6-4-3-5-7-14/h3-11,13,19H,12H2,1-2H3,(H3,22,23,26,27)/t19-/m0/s1
InChIKeyOOESIZWAYWQJEH-IBGZPJMESA-N
MW398.42 g/mol
LogP2.06
Rot. Bonds8

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate (PubChem CID 7839628) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate
PubChem CID7839628
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate
SMILESCC(C)[C@H](OC(=O)COc1ccc(C(=O)c2ccccc2)cc1)C(=O)NC(N)=O
InChIInChI=1S/C21H22N2O6/c1-13(2)19(20(26)23-21(22)27)29-17(24)12-28-16-10-8-15(9-11-16)18(25)14-6-4-3-5-7-14/h3-11,13,19H,12H2,1-2H3,(H3,22,23,26,27)/t19-/m0/s1
InChIKeyOOESIZWAYWQJEH-IBGZPJMESA-N
XLogP2.06
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate with MolForge

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Related Compounds

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-phenoxyacetate
CID 7980312
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846762
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-benzoylphenoxy)acetate
CID 8925530
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate
CID 55567972
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918373
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-phenylbenzoate
CID 18080375
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855981
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844184
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 8925625
propan-2-yl 2-phenoxyacetate
CID 11367560
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate
CID 7811330
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 2078238

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate (CID 7839628) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate is CC(C)[C@H](OC(=O)COc1ccc(C(=O)c2ccccc2)cc1)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate?
The InChIKey is OOESIZWAYWQJEH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N2O6/c1-13(2)19(20(26)23-21(22)27)29-17(24)12-28-16-10-8-15(9-11-16)18(25)14-6-4-3-5-7-14/h3-11,13,19H,12H2,1-2H3,(H3,22,23,26,27)/t19-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate has a molecular weight of 398.42 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate is sourced from PubChem (CID 7839628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).