methyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate

C21H22N2O7 — CID 8842240

IUPACmethyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C21H22N2O7/c1-14(22-18(24)12-29-17-6-4-3-5-7-17)20(26)30-13-19(25)23-16-10-8-15(9-11-16)21(27)28-2/h3-11,14H,12-13H2,1-2H3,(H,22,24)(H,23,25)/t14-/m0/s1
InChIKeyGPPFVCPLUIDIIQ-AWEZNQCLSA-N
MW414.41 g/mol
LogP1.54
Rot. Bonds9

About methyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate

methyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate (PubChem CID 8842240) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is methyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate
PubChem CID8842240
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Namemethyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C21H22N2O7/c1-14(22-18(24)12-29-17-6-4-3-5-7-17)20(26)30-13-19(25)23-16-10-8-15(9-11-16)21(27)28-2/h3-11,14H,12-13H2,1-2H3,(H,22,24)(H,23,25)/t14-/m0/s1
InChIKeyGPPFVCPLUIDIIQ-AWEZNQCLSA-N
XLogP1.54
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]benzoate
CID 7950516
methyl 4-[[2-[(2S)-2-(benzenesulfonamido)propanoyl]oxyacetyl]amino]benzoate
CID 55937437
propan-2-yl 4-[[2-(4-methoxycarbonylphenoxy)acetyl]amino]benzoate
CID 7965181
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842308
[2-(4-ethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842869
methyl 4-[[2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate
CID 126152181
methyl 4-[[2-(4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 4959303
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2594012
methyl 4-[[2-[4-[benzoyl(methyl)amino]phenoxy]acetyl]amino]benzoate
CID 2356513
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842322
methyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 710358

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate (CID 8842240) is methyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)NC(=O)COc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate?
The InChIKey is GPPFVCPLUIDIIQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-14(22-18(24)12-29-17-6-4-3-5-7-17)20(26)30-13-19(25)23-16-10-8-15(9-11-16)21(27)28-2/h3-11,14H,12-13H2,1-2H3,(H,22,24)(H,23,25)/t14-/m0/s1.
What are the key properties of methyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate?
methyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate has a molecular weight of 414.41 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2S)-2-[(2-phenoxyacetyl)amino]propanoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 8842240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).