methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate

C13H16BrNO3S — CID 113252749

IUPACmethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate
SMILESCCC(NC(=O)CSc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C13H16BrNO3S/c1-3-11(13(17)18-2)15-12(16)8-19-10-6-4-9(14)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,15,16)
InChIKeyTWSHDUZFMMWINJ-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.61
Rot. Bonds6

About methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate

methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate (PubChem CID 113252749) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate
PubChem CID113252749
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Namemethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate
SMILESCCC(NC(=O)CSc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C13H16BrNO3S/c1-3-11(13(17)18-2)15-12(16)8-19-10-6-4-9(14)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,15,16)
InChIKeyTWSHDUZFMMWINJ-UHFFFAOYSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 9277750
methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 9290283
2-(4-bromophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 43390377
methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate
CID 9277983
2-(4-bromophenyl)sulfanyl-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79031085
2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 8707507
2-(4-bromophenyl)sulfanyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8707512
methyl 2-[1-(4-bromophenyl)propylamino]butanoate
CID 115352622
methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 61031463
methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate
CID 9428591
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
2-(4-bromophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 18290915

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate?
The IUPAC name of methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate (CID 113252749) is methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate.
What is the SMILES notation for methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate?
The canonical SMILES for methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate is CCC(NC(=O)CSc1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate?
The InChIKey is TWSHDUZFMMWINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-3-11(13(17)18-2)15-12(16)8-19-10-6-4-9(14)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate?
methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate has a molecular weight of 346.25 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate is sourced from PubChem (CID 113252749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).