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

C19H22BrNO3 — CID 144676607

IUPACmethyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate
SMILESCOC(=O)[C@@H](OC)c1c(C)c(N)c(Br)c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C19H22BrNO3/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/h6-9,18H,21H2,1-5H3/t18-/m0/s1
InChIKeyFUOVGXUSHYOQNW-SFHVURJKSA-N
MW392.29 g/mol
LogP4.48
Rot. Bonds4

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

methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate (PubChem CID 144676607) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate
PubChem CID144676607
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Namemethyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate
SMILESCOC(=O)[C@@H](OC)c1c(C)c(N)c(Br)c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C19H22BrNO3/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/h6-9,18H,21H2,1-5H3/t18-/m0/s1
InChIKeyFUOVGXUSHYOQNW-SFHVURJKSA-N
XLogP4.48
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate?
The IUPAC name of methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate (CID 144676607) is methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate.
What is the SMILES notation for methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate?
The canonical SMILES for methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate is COC(=O)[C@@H](OC)c1c(C)c(N)c(Br)c(C)c1-c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate?
The InChIKey is FUOVGXUSHYOQNW-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22BrNO3/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/h6-9,18H,21H2,1-5H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate?
methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate has a molecular weight of 392.29 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate is sourced from PubChem (CID 144676607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).