ethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate

C21H23NO6 — CID 7233328

IUPACethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](CC)Oc2ccccc2)cc1
InChIInChI=1S/C21H23NO6/c1-3-18(28-17-8-6-5-7-9-17)21(25)27-14-19(23)22-16-12-10-15(11-13-16)20(24)26-4-2/h5-13,18H,3-4,14H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeySINBJRIFKWLTME-SFHVURJKSA-N
MW385.42 g/mol
LogP3.20
Rot. Bonds9

About ethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate

ethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate (PubChem CID 7233328) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is ethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate
PubChem CID7233328
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Nameethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](CC)Oc2ccccc2)cc1
InChIInChI=1S/C21H23NO6/c1-3-18(28-17-8-6-5-7-9-17)21(25)27-14-19(23)22-16-12-10-15(11-13-16)20(24)26-4-2/h5-13,18H,3-4,14H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeySINBJRIFKWLTME-SFHVURJKSA-N
XLogP3.20
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-[(2R)-2-phenoxypropanoyl]oxyacetyl]amino]benzoate
CID 8791486
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7233309
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2R)-2-phenoxybutanoate
CID 7229828
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7229814
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555603
[2-(2-carbamoylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233387
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
ethyl 4-[[2-[(2S)-2-benzamido-4-methylpentanoyl]oxyacetyl]amino]benzoate
CID 42582977
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-phenoxybenzoate
CID 7859725
[2-(2-methoxyanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7233320
4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]benzoic acid
CID 99989606
[2-(benzylamino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555759

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate (CID 7233328) is ethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](CC)Oc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate?
The InChIKey is SINBJRIFKWLTME-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23NO6/c1-3-18(28-17-8-6-5-7-9-17)21(25)27-14-19(23)22-16-12-10-15(11-13-16)20(24)26-4-2/h5-13,18H,3-4,14H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of ethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate?
ethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate has a molecular weight of 385.42 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7233328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).