3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid

C17H15BrClNO4 — CID 45461596

IUPAC3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)COc1ccc(Br)cc1Cl)c1ccccc1
InChIInChI=1S/C17H15BrClNO4/c18-12-6-7-15(13(19)8-12)24-10-16(21)20-14(9-17(22)23)11-4-2-1-3-5-11/h1-8,14H,9-10H2,(H,20,21)(H,22,23)
InChIKeyMNENHIOBZSCDAW-UHFFFAOYSA-N
MW412.67 g/mol
LogP3.81
Rot. Bonds7

About 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid

3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 45461596) has the molecular formula C17H15BrClNO4 and a molecular weight of 412.67 g/mol. Its IUPAC name is 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid
PubChem CID45461596
Molecular FormulaC17H15BrClNO4
Molecular Weight412.67 g/mol
Exact Mass410.99
IUPAC Name3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)COc1ccc(Br)cc1Cl)c1ccccc1
InChIInChI=1S/C17H15BrClNO4/c18-12-6-7-15(13(19)8-12)24-10-16(21)20-14(9-17(22)23)11-4-2-1-3-5-11/h1-8,14H,9-10H2,(H,20,21)(H,22,23)
InChIKeyMNENHIOBZSCDAW-UHFFFAOYSA-N
XLogP3.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937811
2-(4-bromo-2-chlorophenoxy)-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 43917017
2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-phenylpropyl]acetamide
CID 7809627
2-(4-bromo-2-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)propyl]acetamide
CID 28958551
4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 81064088
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461286
N-benzyl-2-(4-bromo-2-chlorophenoxy)acetamide
CID 2906661
4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid
CID 4632414
3-[[2-(2-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461296
methyl (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate
CID 9277942
(2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid
CID 112732923
2-(4-bromo-2-chlorophenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 4633037

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid (CID 45461596) is 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid is O=C(O)CC(NC(=O)COc1ccc(Br)cc1Cl)c1ccccc1.
What is the InChIKey of 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is MNENHIOBZSCDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO4/c18-12-6-7-15(13(19)8-12)24-10-16(21)20-14(9-17(22)23)11-4-2-1-3-5-11/h1-8,14H,9-10H2,(H,20,21)(H,22,23).
What are the key properties of 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid?
3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 412.67 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 45461596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).