methyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate

C16H18BrN3O4S — CID 55792123

IUPACmethyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CSCc1noc(C)n1)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3O4S/c1-10-18-14(20-24-10)8-25-9-15(21)19-13(7-16(22)23-2)11-3-5-12(17)6-4-11/h3-6,13H,7-9H2,1-2H3,(H,19,21)
InChIKeyMWRCVRLLNGIPBN-UHFFFAOYSA-N
MW428.31 g/mol
LogP2.79
Rot. Bonds8

About methyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate

methyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate (PubChem CID 55792123) has the molecular formula C16H18BrN3O4S and a molecular weight of 428.31 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate
PubChem CID55792123
Molecular FormulaC16H18BrN3O4S
Molecular Weight428.31 g/mol
Exact Mass427.02
IUPAC Namemethyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CSCc1noc(C)n1)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3O4S/c1-10-18-14(20-24-10)8-25-9-15(21)19-13(7-16(22)23-2)11-3-5-12(17)6-4-11/h3-6,13H,7-9H2,1-2H3,(H,19,21)
InChIKeyMWRCVRLLNGIPBN-UHFFFAOYSA-N
XLogP2.79
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate
CID 134015857
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]acetamide
CID 94800688
methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate
CID 99697994
methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate
CID 96528487
N-(3,4-dimethoxyphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetamide
CID 55732569
methyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate
CID 71944020
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 49043891
methyl 3-(4-bromophenyl)-3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate
CID 134015892
methyl 3-(4-methylphenyl)-3-[4-(3-propyl-1,2,4-oxadiazol-5-yl)butanoylamino]propanoate
CID 55821846
methyl 3-(4-bromophenyl)-3-[(5-chlorofuran-2-carbonyl)amino]propanoate
CID 51314456
methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate
CID 55439744

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate (CID 55792123) is methyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate is COC(=O)CC(NC(=O)CSCc1noc(C)n1)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate?
The InChIKey is MWRCVRLLNGIPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O4S/c1-10-18-14(20-24-10)8-25-9-15(21)19-13(7-16(22)23-2)11-3-5-12(17)6-4-11/h3-6,13H,7-9H2,1-2H3,(H,19,21).
What are the key properties of methyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate?
methyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate has a molecular weight of 428.31 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate is sourced from PubChem (CID 55792123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).