[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate

C20H22BrNO4 — CID 7814007

IUPAC[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCC(=O)N[C@@H](C)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C20H22BrNO4/c1-13-4-9-18(14(2)10-13)25-12-20(24)26-11-19(23)22-15(3)16-5-7-17(21)8-6-16/h4-10,15H,11-12H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyUYZSJZYYHMBKBN-HNNXBMFYSA-N
MW420.30 g/mol
LogP3.87
Rot. Bonds7

About [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate

[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate (PubChem CID 7814007) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
PubChem CID7814007
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCC(=O)N[C@@H](C)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C20H22BrNO4/c1-13-4-9-18(14(2)10-13)25-12-20(24)26-11-19(23)22-15(3)16-5-7-17(21)8-6-16/h4-10,15H,11-12H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyUYZSJZYYHMBKBN-HNNXBMFYSA-N
XLogP3.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 2-(2,4-dimethylphenoxy)acetate
CID 9335831
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55327209
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7814195
2-(2,4-dimethylphenoxy)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 17327092
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42981504
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 9336333
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 9139940
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[2-methyl-4-(propan-2-ylsulfamoyl)phenoxy]acetamide
CID 28554997
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272330
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7815214
2-(2,4-dimethylphenoxy)-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
CID 17327451
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8919369

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate?
The IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate (CID 7814007) is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate.
What is the SMILES notation for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate?
The canonical SMILES for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)OCC(=O)N[C@@H](C)c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate?
The InChIKey is UYZSJZYYHMBKBN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-13-4-9-18(14(2)10-13)25-12-20(24)26-11-19(23)22-15(3)16-5-7-17(21)8-6-16/h4-10,15H,11-12H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate?
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate has a molecular weight of 420.30 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate is sourced from PubChem (CID 7814007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).