prop-2-enyl (2S)-2-(2,3,5-trimethylanilino)propanoate

C15H21NO2 — CID 54485034

IUPACprop-2-enyl (2S)-2-(2,3,5-trimethylanilino)propanoate
SMILESC=CCOC(=O)[C@H](C)Nc1cc(C)cc(C)c1C
InChIInChI=1S/C15H21NO2/c1-6-7-18-15(17)13(5)16-14-9-10(2)8-11(3)12(14)4/h6,8-9,13,16H,1,7H2,2-5H3/t13-/m0/s1
InChIKeyXRRVNCLXHUVZDE-ZDUSSCGKSA-N
MW247.34 g/mol
LogP3.14
Rot. Bonds5

About prop-2-enyl (2S)-2-(2,3,5-trimethylanilino)propanoate

prop-2-enyl (2S)-2-(2,3,5-trimethylanilino)propanoate (PubChem CID 54485034) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-(2,3,5-trimethylanilino)propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-(2,3,5-trimethylanilino)propanoate
PubChem CID54485034
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameprop-2-enyl (2S)-2-(2,3,5-trimethylanilino)propanoate
SMILESC=CCOC(=O)[C@H](C)Nc1cc(C)cc(C)c1C
InChIInChI=1S/C15H21NO2/c1-6-7-18-15(17)13(5)16-14-9-10(2)8-11(3)12(14)4/h6,8-9,13,16H,1,7H2,2-5H3/t13-/m0/s1
InChIKeyXRRVNCLXHUVZDE-ZDUSSCGKSA-N
XLogP3.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl N-(2,6-dimethylphenyl)-DL-alaninate
CID 94555
Ethyl [(3-methylphenyl)amino]acetate
CID 302673
ethyl N-(2-methylphenyl)glycinate
CID 13435883
Glycine, N-(3,4-dimethylphenyl)-, ethyl ester
CID 302669
Glycine, N-(2,6-diethylphenyl)-, ethyl ester
CID 170107
methyl N-(2,6-dimethylphenyl)-alaninate
CID 11481178
methyl N-(3,4-dimethylphenyl)glycinate
CID 785322
Ethyl 2-(4-tert-butylanilino)acetate
CID 28572085
Ethyl 2-[(4-methylphenyl)amino]propanoate
CID 60521722
Ethyl (2,3-dimethyl(propionyl)anilino)acetate
CID 24208969
(2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate
CID 164675808
N-(2,3-Dimethylphenyl)glycine
CID 3682578

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-(2,3,5-trimethylanilino)propanoate?
The IUPAC name of prop-2-enyl (2S)-2-(2,3,5-trimethylanilino)propanoate (CID 54485034) is prop-2-enyl (2S)-2-(2,3,5-trimethylanilino)propanoate.
What is the SMILES notation for prop-2-enyl (2S)-2-(2,3,5-trimethylanilino)propanoate?
The canonical SMILES for prop-2-enyl (2S)-2-(2,3,5-trimethylanilino)propanoate is C=CCOC(=O)[C@H](C)Nc1cc(C)cc(C)c1C.
What is the InChIKey of prop-2-enyl (2S)-2-(2,3,5-trimethylanilino)propanoate?
The InChIKey is XRRVNCLXHUVZDE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO2/c1-6-7-18-15(17)13(5)16-14-9-10(2)8-11(3)12(14)4/h6,8-9,13,16H,1,7H2,2-5H3/t13-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-(2,3,5-trimethylanilino)propanoate?
prop-2-enyl (2S)-2-(2,3,5-trimethylanilino)propanoate has a molecular weight of 247.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-(2,3,5-trimethylanilino)propanoate is sourced from PubChem (CID 54485034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).