methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C22H28BrNO3 — CID 118563035

IUPACmethyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)c(Br)c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C22H28BrNO3/c1-12-8-10-15(11-9-12)16-13(2)18(23)19(24)14(3)17(16)20(21(25)26-7)27-22(4,5)6/h8-11,20H,24H2,1-7H3/t20-/m0/s1
InChIKeyGVDIBUCFWWCQMJ-FQEVSTJZSA-N
MW434.37 g/mol
LogP5.65
Rot. Bonds4

About methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118563035) has the molecular formula C22H28BrNO3 and a molecular weight of 434.37 g/mol. Its IUPAC name is methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118563035
Molecular FormulaC22H28BrNO3
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC Namemethyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)c(Br)c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C22H28BrNO3/c1-12-8-10-15(11-9-12)16-13(2)18(23)19(24)14(3)17(16)20(21(25)26-7)27-22(4,5)6/h8-11,20H,24H2,1-7H3/t20-/m0/s1
InChIKeyGVDIBUCFWWCQMJ-FQEVSTJZSA-N
XLogP5.65
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.65
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-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118563035) is methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)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-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is GVDIBUCFWWCQMJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28BrNO3/c1-12-8-10-15(11-9-12)16-13(2)18(23)19(24)14(3)17(16)20(21(25)26-7)27-22(4,5)6/h8-11,20H,24H2,1-7H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 434.37 g/mol, XLogP of 5.65, 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-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118563035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).