methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate

C19H20BrNO4 — CID 17177937

IUPACmethyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C19H20BrNO4/c1-13-10-15(8-9-16(13)20)25-12-18(22)21-17(19(23)24-2)11-14-6-4-3-5-7-14/h3-10,17H,11-12H2,1-2H3,(H,21,22)
InChIKeyRDOCOESOAFIHMG-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.04
Rot. Bonds7

About methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate

methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate (PubChem CID 17177937) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
PubChem CID17177937
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Namemethyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C19H20BrNO4/c1-13-10-15(8-9-16(13)20)25-12-18(22)21-17(19(23)24-2)11-14-6-4-3-5-7-14/h3-10,17H,11-12H2,1-2H3,(H,21,22)
InChIKeyRDOCOESOAFIHMG-UHFFFAOYSA-N
XLogP3.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46607100
methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 9229576
(2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid
CID 58646642
methyl (2S)-2-[[2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetyl]amino]-3-phenylpropanoate
CID 170714227
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 46607077
methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11596601
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
2-(4-bromo-3-methylphenoxy)-N-butan-2-ylacetamide
CID 2949556
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923894
N-hydroxy-2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 71601395
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 55424458

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate (CID 17177937) is methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)COc1ccc(Br)c(C)c1.
What is the InChIKey of methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate?
The InChIKey is RDOCOESOAFIHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-13-10-15(8-9-16(13)20)25-12-18(22)21-17(19(23)24-2)11-14-6-4-3-5-7-14/h3-10,17H,11-12H2,1-2H3,(H,21,22).
What are the key properties of methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate?
methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate has a molecular weight of 406.28 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 17177937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).