methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate

C12H14BrNO4S — CID 9277750

IUPACmethyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO4S/c1-18-12(17)10(6-15)14-11(16)7-19-9-4-2-8(13)3-5-9/h2-5,10,15H,6-7H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyLZTNQURCTWJSRV-JTQLQIEISA-N
MW348.22 g/mol
LogP1.19
Rot. Bonds6

About methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate (PubChem CID 9277750) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
PubChem CID9277750
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Namemethyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO4S/c1-18-12(17)10(6-15)14-11(16)7-19-9-4-2-8(13)3-5-9/h2-5,10,15H,6-7H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyLZTNQURCTWJSRV-JTQLQIEISA-N
XLogP1.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate
CID 113252749
methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate
CID 9277983
methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 9290283
2-(4-bromophenyl)sulfanyl-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79031085
2-(4-bromophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 43390377
methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 43405647
methyl 2-[(5-bromo-2-chlorobenzoyl)amino]-3-hydroxypropanoate
CID 43405671
methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate
CID 43405741
2-(4-bromophenyl)sulfanyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8707512
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522481
methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate
CID 81091387

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate (CID 9277750) is methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate?
The InChIKey is LZTNQURCTWJSRV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrNO4S/c1-18-12(17)10(6-15)14-11(16)7-19-9-4-2-8(13)3-5-9/h2-5,10,15H,6-7H2,1H3,(H,14,16)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate has a molecular weight of 348.22 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 9277750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).