butane-1-thiol;methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate

C23H32BrNO3S — CID 144676606

IUPACbutane-1-thiol;methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate
SMILESCCCCS.COC(=O)[C@@H](OC)c1c(C)c(N)c(Br)c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C19H22BrNO3.C4H10S/c1-10-6-8-13(9-7-10)14-11(2)16(20)17(21)12(3)15(14)18(23-4)19(22)24-5;1-2-3-4-5/h6-9,18H,21H2,1-5H3;5H,2-4H2,1H3/t18-;/m0./s1
InChIKeyVUYGSHRGLHTDDC-FERBBOLQSA-N
MW482.48 g/mol
LogP6.20
Rot. Bonds6

About butane-1-thiol;methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate

butane-1-thiol;methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate (PubChem CID 144676606) has the molecular formula C23H32BrNO3S and a molecular weight of 482.48 g/mol. Its IUPAC name is butane-1-thiol;methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate.

Molecular Properties

Compound Namebutane-1-thiol;methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate
PubChem CID144676606
Molecular FormulaC23H32BrNO3S
Molecular Weight482.48 g/mol
Exact Mass481.13
IUPAC Namebutane-1-thiol;methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate
SMILESCCCCS.COC(=O)[C@@H](OC)c1c(C)c(N)c(Br)c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C19H22BrNO3.C4H10S/c1-10-6-8-13(9-7-10)14-11(2)16(20)17(21)12(3)15(14)18(23-4)19(22)24-5;1-2-3-4-5/h6-9,18H,21H2,1-5H3;5H,2-4H2,1H3/t18-;/m0./s1
InChIKeyVUYGSHRGLHTDDC-FERBBOLQSA-N
XLogP6.20
TPSA61.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate
CID 144676607
methyl (2S)-2-[4-bromo-3-[(2,3-difluorophenyl)methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118583973
methyl (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118563220
methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118562981
methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate
CID 59578506
methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate
CID 117245155
3-O-ethyl 5-O-methyl 2-amino-6-methyl-4-(4-methylphenyl)pyridine-3,5-dicarboxylate
CID 71208997
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158959706
hexanoic acid;1,4-xylene
CID 23205671
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 134407386

Frequently Asked Questions

What is the IUPAC name of butane-1-thiol;methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate?
The IUPAC name of butane-1-thiol;methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate (CID 144676606) is butane-1-thiol;methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate.
What is the SMILES notation for butane-1-thiol;methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate?
The canonical SMILES for butane-1-thiol;methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate is CCCCS.COC(=O)[C@@H](OC)c1c(C)c(N)c(Br)c(C)c1-c1ccc(C)cc1.
What is the InChIKey of butane-1-thiol;methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate?
The InChIKey is VUYGSHRGLHTDDC-FERBBOLQSA-N. The full InChI is InChI=1S/C19H22BrNO3.C4H10S/c1-10-6-8-13(9-7-10)14-11(2)16(20)17(21)12(3)15(14)18(23-4)19(22)24-5;1-2-3-4-5/h6-9,18H,21H2,1-5H3;5H,2-4H2,1H3/t18-;/m0./s1.
What are the key properties of butane-1-thiol;methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate?
butane-1-thiol;methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate has a molecular weight of 482.48 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-thiol;methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate is sourced from PubChem (CID 144676606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).