ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate

C20H23NO4 — CID 889850

IUPACethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H23NO4/c1-5-24-20(23)16-7-9-17(10-8-16)21-19(22)15(4)25-18-11-6-13(2)14(3)12-18/h6-12,15H,5H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyYKHTZXXHQCCKOA-HNNXBMFYSA-N
MW341.41 g/mol
LogP3.89
Rot. Bonds6

About ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate

ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate (PubChem CID 889850) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate
PubChem CID889850
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H23NO4/c1-5-24-20(23)16-7-9-17(10-8-16)21-19(22)15(4)25-18-11-6-13(2)14(3)12-18/h6-12,15H,5H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyYKHTZXXHQCCKOA-HNNXBMFYSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
CID 53266248
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
N-(4-acetylphenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 53266489
ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
CID 132656487
2-(3,4-dimethylphenoxy)-N-(4-methylphenyl)propanamide
CID 53266277
butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate
CID 53266872
2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate
CID 53265937
2-(3,4-dimethylphenoxy)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 133166592
N-(4-tert-butylphenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 53266599
ethyl 4-[[(2S)-2-(2-methoxyphenoxy)propanoyl]amino]benzoate
CID 42082114
2-(3,4-dimethylphenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 2937968
ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate
CID 92881002

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate (CID 889850) is ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1.
What is the InChIKey of ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate?
The InChIKey is YKHTZXXHQCCKOA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-5-24-20(23)16-7-9-17(10-8-16)21-19(22)15(4)25-18-11-6-13(2)14(3)12-18/h6-12,15H,5H2,1-4H3,(H,21,22)/t15-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate?
ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 889850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).