dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate

C21H21NO8 — CID 7833715

IUPACdimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)[C@H](C)Oc2ccccc2)c1
InChIInChI=1S/C21H21NO8/c1-13(30-15-7-5-4-6-8-15)19(24)29-12-18(23)22-17-11-14(20(25)27-2)9-10-16(17)21(26)28-3/h4-11,13H,12H2,1-3H3,(H,22,23)/t13-/m0/s1
InChIKeyDSCZCOMPJIDQRI-ZDUSSCGKSA-N
MW415.40 g/mol
LogP2.21
Rot. Bonds8

About dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 7833715) has the molecular formula C21H21NO8 and a molecular weight of 415.40 g/mol. Its IUPAC name is dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID7833715
Molecular FormulaC21H21NO8
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Namedimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)[C@H](C)Oc2ccccc2)c1
InChIInChI=1S/C21H21NO8/c1-13(30-15-7-5-4-6-8-15)19(24)29-12-18(23)22-17-11-14(20(25)27-2)9-10-16(17)21(26)28-3/h4-11,13H,12H2,1-3H3,(H,22,23)/t13-/m0/s1
InChIKeyDSCZCOMPJIDQRI-ZDUSSCGKSA-N
XLogP2.21
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 7834162
dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 55315340
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8791367
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-phenoxypropanoate
CID 2385789
dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
CID 2287584
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833735
ethyl 4-[[2-[(2R)-2-phenoxypropanoyl]oxyacetyl]amino]benzoate
CID 8791486
dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 5053352
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833680
dimethyl 2-[[2-(3-chlorophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 1184734
dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2505044
dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 4248824

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (CID 7833715) is dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)[C@H](C)Oc2ccccc2)c1.
What is the InChIKey of dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is DSCZCOMPJIDQRI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21NO8/c1-13(30-15-7-5-4-6-8-15)19(24)29-12-18(23)22-17-11-14(20(25)27-2)9-10-16(17)21(26)28-3/h4-11,13H,12H2,1-3H3,(H,22,23)/t13-/m0/s1.
What are the key properties of dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 415.40 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 7833715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).