ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate

C20H23NO4 — CID 95078439

IUPACethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C)c1
InChIInChI=1S/C20H23NO4/c1-5-24-20(23)16-7-6-8-17(12-16)21-19(22)15(4)25-18-11-13(2)9-10-14(18)3/h6-12,15H,5H2,1-4H3,(H,21,22)/t15-/m1/s1
InChIKeyRNMUUZQCQZUDKU-OAHLLOKOSA-N
MW341.41 g/mol
LogP3.89
Rot. Bonds6

About ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate

ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate (PubChem CID 95078439) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate
PubChem CID95078439
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C)c1
InChIInChI=1S/C20H23NO4/c1-5-24-20(23)16-7-6-8-17(12-16)21-19(22)15(4)25-18-11-13(2)9-10-14(18)3/h6-12,15H,5H2,1-4H3,(H,21,22)/t15-/m1/s1
InChIKeyRNMUUZQCQZUDKU-OAHLLOKOSA-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

ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
CID 3272720
ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate
CID 2788090
(2R)-2-(2,5-dimethylphenoxy)-N-phenylpropanamide
CID 7379538
ethyl 3-[2-(2-cyanophenoxy)propanoylamino]benzoate
CID 46596294
N-benzyl-3-[2-(2,5-dimethylphenoxy)propanoylamino]benzamide
CID 43887128
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate
CID 132653597
2-(2,5-dimethylphenoxy)-N-[4-[2-(2,5-dimethylphenoxy)propanoylamino]phenyl]propanamide
CID 4945097
3-[2-(2,5-dimethylphenoxy)propanoylamino]-N-methyl-N-phenylbenzamide
CID 17227809
2-(2,5-dimethylphenoxy)-N-[3-(methoxymethyl)phenyl]propanamide
CID 133164632
methyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate
CID 43885235
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate (CID 95078439) is ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C)c1.
What is the InChIKey of ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate?
The InChIKey is RNMUUZQCQZUDKU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23NO4/c1-5-24-20(23)16-7-6-8-17(12-16)21-19(22)15(4)25-18-11-13(2)9-10-14(18)3/h6-12,15H,5H2,1-4H3,(H,21,22)/t15-/m1/s1.
What are the key properties of ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate?
ethyl 3-[[(2R)-2-(2,5-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 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 95078439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).