ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate

C20H23NO5 — CID 11451165

IUPACethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C20H23NO5/c1-3-25-20(23)19(21-16-9-11-17(24-2)12-10-16)18(13-22)26-14-15-7-5-4-6-8-15/h4-13,18-19,21H,3,14H2,1-2H3/t18-,19+/m1/s1
InChIKeyLKILROGNERCYLX-MOPGFXCFSA-N
MW357.41 g/mol
LogP2.82
Rot. Bonds10

About ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate

ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate (PubChem CID 11451165) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate
PubChem CID11451165
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Nameethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C20H23NO5/c1-3-25-20(23)19(21-16-9-11-17(24-2)12-10-16)18(13-22)26-14-15-7-5-4-6-8-15/h4-13,18-19,21H,3,14H2,1-2H3/t18-,19+/m1/s1
InChIKeyLKILROGNERCYLX-MOPGFXCFSA-N
XLogP2.82
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate
CID 102178394
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate
CID 75046363
ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate
CID 24805796
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate
CID 134918506
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate
CID 101391290
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate?
The IUPAC name of ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate (CID 11451165) is ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate.
What is the SMILES notation for ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate?
The canonical SMILES for ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate is CCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](C=O)OCc1ccccc1.
What is the InChIKey of ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate?
The InChIKey is LKILROGNERCYLX-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H23NO5/c1-3-25-20(23)19(21-16-9-11-17(24-2)12-10-16)18(13-22)26-14-15-7-5-4-6-8-15/h4-13,18-19,21H,3,14H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate?
ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate has a molecular weight of 357.41 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate is sourced from PubChem (CID 11451165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).