[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate

C20H22BrNO4 — CID 9139940

IUPAC[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
SMILESCc1ccccc1OCCC(=O)OCC(=O)N[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrNO4/c1-14-5-3-4-6-18(14)25-12-11-20(24)26-13-19(23)22-15(2)16-7-9-17(21)10-8-16/h3-10,15H,11-13H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyTYVDAHMPMAESMY-OAHLLOKOSA-N
MW420.30 g/mol
LogP3.95
Rot. Bonds8

About [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate

[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate (PubChem CID 9139940) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
PubChem CID9139940
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
SMILESCc1ccccc1OCCC(=O)OCC(=O)N[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrNO4/c1-14-5-3-4-6-18(14)25-12-11-20(24)26-13-19(23)22-15(2)16-7-9-17(21)10-8-16/h3-10,15H,11-13H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyTYVDAHMPMAESMY-OAHLLOKOSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate 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-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 8579156
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
CID 55426216
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-methylphenoxy)propanamide
CID 9218369
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7814007
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-phenoxypropanoate
CID 9139913
2-(2-methylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 94012505
(2-anilino-2-oxoethyl) 3-(2-methylphenoxy)propanoate
CID 9115075
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 8752279
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-(2-methylphenoxy)acetamide
CID 94843850
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42981504
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661190
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982164

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
The IUPAC name of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate (CID 9139940) is [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate.
What is the SMILES notation for [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
The canonical SMILES for [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate is Cc1ccccc1OCCC(=O)OCC(=O)N[C@H](C)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
The InChIKey is TYVDAHMPMAESMY-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-14-5-3-4-6-18(14)25-12-11-20(24)26-13-19(23)22-15(2)16-7-9-17(21)10-8-16/h3-10,15H,11-13H2,1-2H3,(H,22,23)/t15-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate has a molecular weight of 420.30 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate is sourced from PubChem (CID 9139940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).