methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate

C13H17NO4 — CID 101391290

IUPACmethyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](C)C=O
InChIInChI=1S/C13H17NO4/c1-9(8-15)12(13(16)18-3)14-10-4-6-11(17-2)7-5-10/h4-9,12,14H,1-3H3/t9-,12-/m0/s1
InChIKeyXZMGHHWYOPKIST-CABZTGNLSA-N
MW251.28 g/mol
LogP1.48
Rot. Bonds6

About methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate

methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate (PubChem CID 101391290) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate
PubChem CID101391290
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](C)C=O
InChIInChI=1S/C13H17NO4/c1-9(8-15)12(13(16)18-3)14-10-4-6-11(17-2)7-5-10/h4-9,12,14H,1-3H3/t9-,12-/m0/s1
InChIKeyXZMGHHWYOPKIST-CABZTGNLSA-N
XLogP1.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate
CID 10105611
methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate
CID 11543326
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950
tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate
CID 101379387
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride
CID 67578447
ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate
CID 134918506
3-ethyl-2-(4-methoxyanilino)pentanamide
CID 61317708
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
2-(4-methoxyanilino)-3,5-dimethylhexanamide
CID 114200888
ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate
CID 11451165
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate?
The IUPAC name of methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate (CID 101391290) is methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate is COC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](C)C=O.
What is the InChIKey of methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate?
The InChIKey is XZMGHHWYOPKIST-CABZTGNLSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(8-15)12(13(16)18-3)14-10-4-6-11(17-2)7-5-10/h4-9,12,14H,1-3H3/t9-,12-/m0/s1.
What are the key properties of methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate?
methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate has a molecular weight of 251.28 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate is sourced from PubChem (CID 101391290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).