methyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate

C14H18BrNO4S — CID 47085619

IUPACmethyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate
SMILESCOCCSCC(=O)NC(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4S/c1-19-7-8-21-9-12(17)16-13(14(18)20-2)10-3-5-11(15)6-4-10/h3-6,13H,7-9H2,1-2H3,(H,16,17)
InChIKeyXOEWIGHNAYGIDM-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.16
Rot. Bonds8

About methyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate

methyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate (PubChem CID 47085619) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate
PubChem CID47085619
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Namemethyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate
SMILESCOCCSCC(=O)NC(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4S/c1-19-7-8-21-9-12(17)16-13(14(18)20-2)10-3-5-11(15)6-4-10/h3-6,13H,7-9H2,1-2H3,(H,16,17)
InChIKeyXOEWIGHNAYGIDM-UHFFFAOYSA-N
XLogP2.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-acetamido-2-(4-bromophenyl)acetate
CID 94813092
methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate
CID 166427854
methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate
CID 113252749
methyl (2R)-2-(4-bromophenyl)-2-[[(2R)-2-ethoxypropanoyl]amino]acetate
CID 94819141
methyl 2-(4-bromophenyl)-3-methoxypropanoate
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methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate
CID 94814289
methyl 2-(4-hydroxyphenyl)-2-(propanoylamino)acetate
CID 10125222
methyl (2R)-2-(4-bromophenyl)-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]acetate
CID 124839584
2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid
CID 119197832
methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 9277750
2-(2-methoxyethylsulfanyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103725849
ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate
CID 8604527

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate (CID 47085619) is methyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate is COCCSCC(=O)NC(C(=O)OC)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate?
The InChIKey is XOEWIGHNAYGIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-19-7-8-21-9-12(17)16-13(14(18)20-2)10-3-5-11(15)6-4-10/h3-6,13H,7-9H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate?
methyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate has a molecular weight of 376.27 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate is sourced from PubChem (CID 47085619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).