methyl (2S)-2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate

C15H22BrNO3 — CID 90377381

IUPACmethyl (2S)-2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)cc(C)c1Br
InChIInChI=1S/C15H22BrNO3/c1-8-7-10(17)9(2)11(12(8)16)13(14(18)19-6)20-15(3,4)5/h7,13H,17H2,1-6H3/t13-/m0/s1
InChIKeyZXXFZSGNEWELFA-ZDUSSCGKSA-N
MW344.25 g/mol
LogP3.68
Rot. Bonds3

About methyl (2S)-2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90377381) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is methyl (2S)-2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID90377381
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Namemethyl (2S)-2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)cc(C)c1Br
InChIInChI=1S/C15H22BrNO3/c1-8-7-10(17)9(2)11(12(8)16)13(14(18)19-6)20-15(3,4)5/h7,13H,17H2,1-6H3/t13-/m0/s1
InChIKeyZXXFZSGNEWELFA-ZDUSSCGKSA-N
XLogP3.68
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90377327
methyl (2S)-2-(3-amino-2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90377375
Methyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380254
methyl (2S)-2-[2-bromo-5-(cyclohexylmethylsulfonylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380266
methyl (2S)-2-[5-amino-2-bromo-4-(4-chloro-3-methylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380281
2-[3-Amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380432
methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118562982
methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118563035
methyl (2S)-2-(4-bromo-2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118563039
methyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118563096
butyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118563192
(2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563196

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90377381) is methyl (2S)-2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)cc(C)c1Br.
What is the InChIKey of methyl (2S)-2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is ZXXFZSGNEWELFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-8-7-10(17)9(2)11(12(8)16)13(14(18)19-6)20-15(3,4)5/h7,13H,17H2,1-6H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 344.25 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90377381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).