methyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate

C16H20BrNO4S — CID 54439318

IUPACmethyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)CSC(C)=O)c1c(C)ccc(Br)c1C
InChIInChI=1S/C16H20BrNO4S/c1-9-6-7-13(17)10(2)15(9)18(11(3)16(21)22-5)14(20)8-23-12(4)19/h6-7,11H,8H2,1-5H3/t11-/m0/s1
InChIKeyWMYOXWZCVLNTJR-NSHDSACASA-N
MW402.31 g/mol
LogP3.24
Rot. Bonds5

About methyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate

methyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate (PubChem CID 54439318) has the molecular formula C16H20BrNO4S and a molecular weight of 402.31 g/mol. Its IUPAC name is methyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate
PubChem CID54439318
Molecular FormulaC16H20BrNO4S
Molecular Weight402.31 g/mol
Exact Mass401.03
IUPAC Namemethyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)CSC(C)=O)c1c(C)ccc(Br)c1C
InChIInChI=1S/C16H20BrNO4S/c1-9-6-7-13(17)10(2)15(9)18(11(3)16(21)22-5)14(20)8-23-12(4)19/h6-7,11H,8H2,1-5H3/t11-/m0/s1
InChIKeyWMYOXWZCVLNTJR-NSHDSACASA-N
XLogP3.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate?
The IUPAC name of methyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate (CID 54439318) is methyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate.
What is the SMILES notation for methyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate?
The canonical SMILES for methyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate is COC(=O)[C@H](C)N(C(=O)CSC(C)=O)c1c(C)ccc(Br)c1C.
What is the InChIKey of methyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate?
The InChIKey is WMYOXWZCVLNTJR-NSHDSACASA-N. The full InChI is InChI=1S/C16H20BrNO4S/c1-9-6-7-13(17)10(2)15(9)18(11(3)16(21)22-5)14(20)8-23-12(4)19/h6-7,11H,8H2,1-5H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate?
methyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate has a molecular weight of 402.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 54439318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).