ethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate

C21H25NO4 — CID 42083002

IUPACethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1cc(C)cc(C)c1
InChIInChI=1S/C21H25NO4/c1-5-19(26-16-12-14(3)11-15(4)13-16)20(23)22-18-10-8-7-9-17(18)21(24)25-6-2/h7-13,19H,5-6H2,1-4H3,(H,22,23)/t19-/m0/s1
InChIKeyGSFQNEGAERYPNK-IBGZPJMESA-N
MW355.43 g/mol
LogP4.28
Rot. Bonds7

About ethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate

ethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate (PubChem CID 42083002) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate
PubChem CID42083002
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1cc(C)cc(C)c1
InChIInChI=1S/C21H25NO4/c1-5-19(26-16-12-14(3)11-15(4)13-16)20(23)22-18-10-8-7-9-17(18)21(24)25-6-2/h7-13,19H,5-6H2,1-4H3,(H,22,23)/t19-/m0/s1
InChIKeyGSFQNEGAERYPNK-IBGZPJMESA-N
XLogP4.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
CID 92676557
2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzamide
CID 99133293
ethyl 2-[2-(3,5-dimethylphenoxy)propanoylamino]benzoate
CID 17034409
ethyl 2-[[(2S)-2-(3-methoxyphenoxy)butanoyl]amino]benzoate
CID 30391174
N-butan-2-yl-2-[2-(3,5-dimethylphenoxy)butanoylamino]benzamide
CID 132657473
N-tert-butyl-2-[2-(3,5-dimethylphenoxy)butanoylamino]benzamide
CID 132657650
2-[[(2S)-2-phenoxybutanoyl]amino]benzamide
CID 898266
methyl 2-[2-(4-ethylphenoxy)butanoylamino]benzoate
CID 132652180
methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate
CID 43904326
methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 962200
2-[[(2S)-2-naphthalen-2-yloxybutanoyl]amino]benzamide
CID 92675284
2-[[(2S)-2-(4-ethylphenoxy)butanoyl]amino]benzamide
CID 99133167

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate (CID 42083002) is ethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1cc(C)cc(C)c1.
What is the InChIKey of ethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate?
The InChIKey is GSFQNEGAERYPNK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO4/c1-5-19(26-16-12-14(3)11-15(4)13-16)20(23)22-18-10-8-7-9-17(18)21(24)25-6-2/h7-13,19H,5-6H2,1-4H3,(H,22,23)/t19-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate?
ethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate has a molecular weight of 355.43 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate is sourced from PubChem (CID 42083002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).