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

C20H19NO8 — CID 7834162

IUPACdimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)[C@@H](O)c2ccccc2)c1
InChIInChI=1S/C20H19NO8/c1-27-18(24)13-8-9-14(19(25)28-2)15(10-13)21-16(22)11-29-20(26)17(23)12-6-4-3-5-7-12/h3-10,17,23H,11H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyPTTKLOATWZVAEH-KRWDZBQOSA-N
MW401.37 g/mol
LogP1.48
Rot. Bonds7

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

dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 7834162) has the molecular formula C20H19NO8 and a molecular weight of 401.37 g/mol. Its IUPAC name is dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID7834162
Molecular FormulaC20H19NO8
Molecular Weight401.37 g/mol
Exact Mass401.11
IUPAC Namedimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)[C@@H](O)c2ccccc2)c1
InChIInChI=1S/C20H19NO8/c1-27-18(24)13-8-9-14(19(25)28-2)15(10-13)21-16(22)11-29-20(26)17(23)12-6-4-3-5-7-12/h3-10,17,23H,11H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyPTTKLOATWZVAEH-KRWDZBQOSA-N
XLogP1.48
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
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-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 7833715
dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 5053352
dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 4248824
dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2375601
dimethyl 2-[[2-(cyclopentanecarbonyloxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 7717656
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834198
dimethyl 2-[[2-(1H-indazole-3-carbonyloxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 2534710
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563639
dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2505044
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834337
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806369
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7834241

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (CID 7834162) is dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)[C@@H](O)c2ccccc2)c1.
What is the InChIKey of dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is PTTKLOATWZVAEH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19NO8/c1-27-18(24)13-8-9-14(19(25)28-2)15(10-13)21-16(22)11-29-20(26)17(23)12-6-4-3-5-7-12/h3-10,17,23H,11H2,1-2H3,(H,21,22)/t17-/m0/s1.
What are the key properties of dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 401.37 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 7834162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).