ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate

C14H19NO6 — CID 24805796

IUPACethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](O)C(=O)CO
InChIInChI=1S/C14H19NO6/c1-3-21-14(19)12(13(18)11(17)8-16)15-9-4-6-10(20-2)7-5-9/h4-7,12-13,15-16,18H,3,8H2,1-2H3/t12-,13-/m0/s1
InChIKeyZHLTZTHFYJUWLI-STQMWFEESA-N
MW297.31 g/mol
LogP-0.04
Rot. Bonds8

About ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate

ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate (PubChem CID 24805796) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate
PubChem CID24805796
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Nameethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](O)C(=O)CO
InChIInChI=1S/C14H19NO6/c1-3-21-14(19)12(13(18)11(17)8-16)15-9-4-6-10(20-2)7-5-9/h4-7,12-13,15-16,18H,3,8H2,1-2H3/t12-,13-/m0/s1
InChIKeyZHLTZTHFYJUWLI-STQMWFEESA-N
XLogP-0.04
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
(3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one
CID 101459600
ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate
CID 11451165
ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate
CID 90747812
ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate
CID 75046363
3-ethyl-2-(4-methoxyanilino)pentanamide
CID 61317708
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate
CID 59288138
ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate
CID 134918506

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate?
The IUPAC name of ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate (CID 24805796) is ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate.
What is the SMILES notation for ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate?
The canonical SMILES for ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate is CCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](O)C(=O)CO.
What is the InChIKey of ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate?
The InChIKey is ZHLTZTHFYJUWLI-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO6/c1-3-21-14(19)12(13(18)11(17)8-16)15-9-4-6-10(20-2)7-5-9/h4-7,12-13,15-16,18H,3,8H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate?
ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate has a molecular weight of 297.31 g/mol, XLogP of -0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate is sourced from PubChem (CID 24805796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).