methyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate

C20H22BrNO4 — CID 55991956

IUPACmethyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)C(C)Oc1ccc(C)cc1Br
InChIInChI=1S/C20H22BrNO4/c1-14-9-10-18(17(21)11-14)26-15(2)20(24)22(13-19(23)25-3)12-16-7-5-4-6-8-16/h4-11,15H,12-13H2,1-3H3
InChIKeyHPDKALDVDMBNLW-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.73
Rot. Bonds7

About methyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate

methyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate (PubChem CID 55991956) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is methyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate
PubChem CID55991956
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Namemethyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)C(C)Oc1ccc(C)cc1Br
InChIInChI=1S/C20H22BrNO4/c1-14-9-10-18(17(21)11-14)26-15(2)20(24)22(13-19(23)25-3)12-16-7-5-4-6-8-16/h4-11,15H,12-13H2,1-3H3
InChIKeyHPDKALDVDMBNLW-UHFFFAOYSA-N
XLogP3.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(2-bromo-4-methylphenoxy)propanoyl-propan-2-ylamino]acetate
CID 78888417
N-benzyl-N-ethyl-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133162903
methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate
CID 11975463
methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate
CID 61163965
(2S)-N,N-dibenzyl-2-(2-methoxyphenoxy)propanamide
CID 40742883
methyl 2-[2-aminobutanoyl(benzyl)amino]acetate
CID 54872543
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144
3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 64896315
2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
CID 55778154
methyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate
CID 55817074
(2R)-2-(2-bromo-4-methylphenoxy)-N-ethylpropanamide
CID 8643879
2-[benzyl-[2-(4-methoxyphenoxy)propanoyl]amino]acetic acid
CID 119196968

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate?
The IUPAC name of methyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate (CID 55991956) is methyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate is COC(=O)CN(Cc1ccccc1)C(=O)C(C)Oc1ccc(C)cc1Br.
What is the InChIKey of methyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate?
The InChIKey is HPDKALDVDMBNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-14-9-10-18(17(21)11-14)26-15(2)20(24)22(13-19(23)25-3)12-16-7-5-4-6-8-16/h4-11,15H,12-13H2,1-3H3.
What are the key properties of methyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate?
methyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate has a molecular weight of 420.30 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate is sourced from PubChem (CID 55991956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).