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

C29H33BrFNO4 — CID 118563080

IUPACmethyl (2S)-2-[3-amino-4-[(2-bromo-5-fluorophenyl)methoxy]-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(OCc2cc(F)ccc2Br)c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C29H33BrFNO4/c1-16-8-10-19(11-9-16)23-18(3)26(35-15-20-14-21(31)12-13-22(20)30)25(32)17(2)24(23)27(28(33)34-7)36-29(4,5)6/h8-14,27H,15,32H2,1-7H3/t27-/m0/s1
InChIKeySMFPXUZFYCGTER-MHZLTWQESA-N
MW558.49 g/mol
LogP7.37
Rot. Bonds7

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

methyl (2S)-2-[3-amino-4-[(2-bromo-5-fluorophenyl)methoxy]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118563080) has the molecular formula C29H33BrFNO4 and a molecular weight of 558.49 g/mol. Its IUPAC name is methyl (2S)-2-[3-amino-4-[(2-bromo-5-fluorophenyl)methoxy]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-amino-4-[(2-bromo-5-fluorophenyl)methoxy]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118563080
Molecular FormulaC29H33BrFNO4
Molecular Weight558.49 g/mol
Exact Mass557.16
IUPAC Namemethyl (2S)-2-[3-amino-4-[(2-bromo-5-fluorophenyl)methoxy]-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(OCc2cc(F)ccc2Br)c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C29H33BrFNO4/c1-16-8-10-19(11-9-16)23-18(3)26(35-15-20-14-21(31)12-13-22(20)30)25(32)17(2)24(23)27(28(33)34-7)36-29(4,5)6/h8-14,27H,15,32H2,1-7H3/t27-/m0/s1
InChIKeySMFPXUZFYCGTER-MHZLTWQESA-N
XLogP7.37
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-bromo-5-fluorophenyl)methoxy]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[3-amino-4-[(2-bromo-5-fluorophenyl)methoxy]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118563080) is methyl (2S)-2-[3-amino-4-[(2-bromo-5-fluorophenyl)methoxy]-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-[(2-bromo-5-fluorophenyl)methoxy]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[3-amino-4-[(2-bromo-5-fluorophenyl)methoxy]-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(OCc2cc(F)ccc2Br)c(C)c1-c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[3-amino-4-[(2-bromo-5-fluorophenyl)methoxy]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is SMFPXUZFYCGTER-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33BrFNO4/c1-16-8-10-19(11-9-16)23-18(3)26(35-15-20-14-21(31)12-13-22(20)30)25(32)17(2)24(23)27(28(33)34-7)36-29(4,5)6/h8-14,27H,15,32H2,1-7H3/t27-/m0/s1.
What are the key properties of methyl (2S)-2-[3-amino-4-[(2-bromo-5-fluorophenyl)methoxy]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[3-amino-4-[(2-bromo-5-fluorophenyl)methoxy]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 558.49 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-amino-4-[(2-bromo-5-fluorophenyl)methoxy]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118563080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).