ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate

C15H23NO4 — CID 11335018

IUPACethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](C)[C@H](C)O
InChIInChI=1S/C15H23NO4/c1-5-20-15(18)14(10(2)11(3)17)16-12-6-8-13(19-4)9-7-12/h6-11,14,16-17H,5H2,1-4H3/t10-,11-,14-/m0/s1
InChIKeyXYIUAISMHZDBPS-MJVIPROJSA-N
MW281.35 g/mol
LogP2.06
Rot. Bonds7

About ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate

ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate (PubChem CID 11335018) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
PubChem CID11335018
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nameethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](C)[C@H](C)O
InChIInChI=1S/C15H23NO4/c1-5-20-15(18)14(10(2)11(3)17)16-12-6-8-13(19-4)9-7-12/h6-11,14,16-17H,5H2,1-4H3/t10-,11-,14-/m0/s1
InChIKeyXYIUAISMHZDBPS-MJVIPROJSA-N
XLogP2.06
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate
CID 24805796
ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate
CID 75046363
ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate
CID 90747812
3-ethyl-2-(4-methoxyanilino)pentanamide
CID 61317708
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate
CID 59288138
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate
CID 10105611
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,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate?
The IUPAC name of ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate (CID 11335018) is ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate.
What is the SMILES notation for ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate?
The canonical SMILES for ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate is CCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](C)[C@H](C)O.
What is the InChIKey of ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate?
The InChIKey is XYIUAISMHZDBPS-MJVIPROJSA-N. The full InChI is InChI=1S/C15H23NO4/c1-5-20-15(18)14(10(2)11(3)17)16-12-6-8-13(19-4)9-7-12/h6-11,14,16-17H,5H2,1-4H3/t10-,11-,14-/m0/s1.
What are the key properties of ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate?
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate has a molecular weight of 281.35 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate is sourced from PubChem (CID 11335018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).