[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate

C14H17BrN2O4S — CID 7903248

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate
SMILESCC(C)[C@@H](OC(=O)CSc1ccc(Br)cc1)C(=O)NC(N)=O
InChIInChI=1S/C14H17BrN2O4S/c1-8(2)12(13(19)17-14(16)20)21-11(18)7-22-10-5-3-9(15)4-6-10/h3-6,8,12H,7H2,1-2H3,(H3,16,17,19,20)/t12-/m1/s1
InChIKeyPRKCCMKXEBMWAP-GFCCVEGCSA-N
MW389.27 g/mol
LogP2.30
Rot. Bonds6

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate (PubChem CID 7903248) has the molecular formula C14H17BrN2O4S and a molecular weight of 389.27 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate
PubChem CID7903248
Molecular FormulaC14H17BrN2O4S
Molecular Weight389.27 g/mol
Exact Mass388.01
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate
SMILESCC(C)[C@@H](OC(=O)CSc1ccc(Br)cc1)C(=O)NC(N)=O
InChIInChI=1S/C14H17BrN2O4S/c1-8(2)12(13(19)17-14(16)20)21-11(18)7-22-10-5-3-9(15)4-6-10/h3-6,8,12H,7H2,1-2H3,(H3,16,17,19,20)/t12-/m1/s1
InChIKeyPRKCCMKXEBMWAP-GFCCVEGCSA-N
XLogP2.30
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871971
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 18287800
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 55326912
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate
CID 18080378
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846762
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 7903221
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8525701
[(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
N-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide
CID 18159777
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate
CID 7968677

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate (CID 7903248) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate is CC(C)[C@@H](OC(=O)CSc1ccc(Br)cc1)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is PRKCCMKXEBMWAP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17BrN2O4S/c1-8(2)12(13(19)17-14(16)20)21-11(18)7-22-10-5-3-9(15)4-6-10/h3-6,8,12H,7H2,1-2H3,(H3,16,17,19,20)/t12-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 389.27 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 7903248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).