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

C16H24BrNO3 — CID 118583811

IUPACmethyl (2S)-2-(5-amino-2-bromo-3,4,6-trimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)c(C)c(C)c1Br
InChIInChI=1S/C16H24BrNO3/c1-8-9(2)13(18)10(3)11(12(8)17)14(15(19)20-7)21-16(4,5)6/h14H,18H2,1-7H3/t14-/m0/s1
InChIKeyKNBDWZHBXVFICB-AWEZNQCLSA-N
MW358.28 g/mol
LogP3.99
Rot. Bonds3

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

methyl (2S)-2-(5-amino-2-bromo-3,4,6-trimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118583811) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is methyl (2S)-2-(5-amino-2-bromo-3,4,6-trimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(5-amino-2-bromo-3,4,6-trimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118583811
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Namemethyl (2S)-2-(5-amino-2-bromo-3,4,6-trimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)c(C)c(C)c1Br
InChIInChI=1S/C16H24BrNO3/c1-8-9(2)13(18)10(3)11(12(8)17)14(15(19)20-7)21-16(4,5)6/h14H,18H2,1-7H3/t14-/m0/s1
InChIKeyKNBDWZHBXVFICB-AWEZNQCLSA-N
XLogP3.99
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.99
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-(5-amino-2-bromo-3,4,6-trimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-(5-amino-2-bromo-3,4,6-trimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118583811) is methyl (2S)-2-(5-amino-2-bromo-3,4,6-trimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-(5-amino-2-bromo-3,4,6-trimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-(5-amino-2-bromo-3,4,6-trimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)c(C)c(C)c1Br.
What is the InChIKey of methyl (2S)-2-(5-amino-2-bromo-3,4,6-trimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is KNBDWZHBXVFICB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-8-9(2)13(18)10(3)11(12(8)17)14(15(19)20-7)21-16(4,5)6/h14H,18H2,1-7H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-(5-amino-2-bromo-3,4,6-trimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-(5-amino-2-bromo-3,4,6-trimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 358.28 g/mol, XLogP of 3.99, 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-3,4,6-trimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118583811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).