ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxopentanoate

C15H21NO4 — CID 11673555

IUPACethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxopentanoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H](C)C(C)=O
InChIInChI=1S/C15H21NO4/c1-5-20-15(18)14(10(2)11(3)17)16-12-6-8-13(19-4)9-7-12/h6-10,14,16H,5H2,1-4H3/t10-,14+/m1/s1
InChIKeyGBGNRFZGTLOKJF-YGRLFVJLSA-N
MW279.34 g/mol
LogP2.26
Rot. Bonds7

About ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxopentanoate

ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxopentanoate (PubChem CID 11673555) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxopentanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxopentanoate
PubChem CID11673555
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxopentanoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H](C)C(C)=O
InChIInChI=1S/C15H21NO4/c1-5-20-15(18)14(10(2)11(3)17)16-12-6-8-13(19-4)9-7-12/h6-10,14,16H,5H2,1-4H3/t10-,14+/m1/s1
InChIKeyGBGNRFZGTLOKJF-YGRLFVJLSA-N
XLogP2.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
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

Butanoic acid, 3-[[5-(acetylamino)-2-methoxyphenyl]amino]-, ethyl ester
CID 172818
Ethyl 2-(4-methoxyanilino)pent-4-enoate
CID 11807040
[2-(4-Ethoxyanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4675064
N-(4-(Trifluoromethoxy)phenyl)glycine ethyl ester
CID 2733017
Ethyl 2-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]acetate
CID 2850011
Ethyl 2-[(4-methoxyphenyl)amino]acetate
CID 6917278
methyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate
CID 664767
[2-(4-Methoxyanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2100449
5-Fluoro-3-[(S)-3-methyl-2-(4-phenoxy-phenylcarbamoyloxy)-butyrylamino]-4-oxo-pentanoic acid
CID 44389700
N-(4-ethoxyphenyl)-2-(4-ethyl-2-oxomorpholin-3-yl)acetamide
CID 16459611
Methyl (4-methoxyanilino)(phenyl)acetate
CID 353880
N-(4-methoxyphenyl)Glycine
CID 4106784

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxopentanoate?
The IUPAC name of ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxopentanoate (CID 11673555) is ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxopentanoate.
What is the SMILES notation for ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxopentanoate?
The canonical SMILES for ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxopentanoate is CCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H](C)C(C)=O.
What is the InChIKey of ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxopentanoate?
The InChIKey is GBGNRFZGTLOKJF-YGRLFVJLSA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-20-15(18)14(10(2)11(3)17)16-12-6-8-13(19-4)9-7-12/h6-10,14,16H,5H2,1-4H3/t10-,14+/m1/s1.
What are the key properties of ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxopentanoate?
ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxopentanoate has a molecular weight of 279.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-(4-methoxyanilino)-3-methyl-4-oxopentanoate is sourced from PubChem (CID 11673555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).