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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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).