[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate

C21H24N2O6 — CID 8842761

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)COc1ccccc1
InChIInChI=1S/C21H24N2O6/c1-14(22-19(24)13-28-16-9-5-4-6-10-16)21(26)29-15(2)20(25)23-17-11-7-8-12-18(17)27-3/h4-12,14-15H,13H2,1-3H3,(H,22,24)(H,23,25)/t14-,15-/m0/s1
InChIKeyBYKOUBMWMKKRMM-GJZGRUSLSA-N
MW400.43 g/mol
LogP2.15
Rot. Bonds9

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate (PubChem CID 8842761) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
PubChem CID8842761
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)COc1ccccc1
InChIInChI=1S/C21H24N2O6/c1-14(22-19(24)13-28-16-9-5-4-6-10-16)21(26)29-15(2)20(25)23-17-11-7-8-12-18(17)27-3/h4-12,14-15H,13H2,1-3H3,(H,22,24)(H,23,25)/t14-,15-/m0/s1
InChIKeyBYKOUBMWMKKRMM-GJZGRUSLSA-N
XLogP2.15
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate with MolForge

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842680
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 7833581
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842322
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842308
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842663
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 7273832
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598388
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538926
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate
CID 7653346
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate
CID 7653349
methyl (2R)-2-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 113257879
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate (CID 8842761) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate is COc1ccccc1NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)COc1ccccc1.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The InChIKey is BYKOUBMWMKKRMM-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-14(22-19(24)13-28-16-9-5-4-6-10-16)21(26)29-15(2)20(25)23-17-11-7-8-12-18(17)27-3/h4-12,14-15H,13H2,1-3H3,(H,22,24)(H,23,25)/t14-,15-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate has a molecular weight of 400.43 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate is sourced from PubChem (CID 8842761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).