[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate

C17H21F3N2O5 — CID 8847899

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)NCC(F)(F)F)C(C)C
InChIInChI=1S/C17H21F3N2O5/c1-10(2)14(16(25)27-8-13(23)21-9-17(18,19)20)22-15(24)11-6-4-5-7-12(11)26-3/h4-7,10,14H,8-9H2,1-3H3,(H,21,23)(H,22,24)/t14-/m0/s1
InChIKeyBDAZNLJTRYOPJW-AWEZNQCLSA-N
MW390.36 g/mol
LogP1.67
Rot. Bonds8

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 8847899) has the molecular formula C17H21F3N2O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID8847899
Molecular FormulaC17H21F3N2O5
Molecular Weight390.36 g/mol
Exact Mass390.14
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)NCC(F)(F)F)C(C)C
InChIInChI=1S/C17H21F3N2O5/c1-10(2)14(16(25)27-8-13(23)21-9-17(18,19)20)22-15(24)11-6-4-5-7-12(11)26-3/h4-7,10,14H,8-9H2,1-3H3,(H,21,23)(H,22,24)/t14-/m0/s1
InChIKeyBDAZNLJTRYOPJW-AWEZNQCLSA-N
XLogP1.67
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847975
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848214
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847966
N-[1-[(2-amino-2-ethylbutyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide;hydrochloride
CID 119639651
N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 78799665
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847927
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 55305855
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55321792
(2-amino-2-oxoethyl) (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568691
methyl 2-[(2-hydroxy-3-methoxybenzoyl)amino]-3-methylbutanoate
CID 43386285
[2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 2599071
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306858

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate (CID 8847899) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate is COc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)NCC(F)(F)F)C(C)C.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is BDAZNLJTRYOPJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21F3N2O5/c1-10(2)14(16(25)27-8-13(23)21-9-17(18,19)20)22-15(24)11-6-4-5-7-12(11)26-3/h4-7,10,14H,8-9H2,1-3H3,(H,21,23)(H,22,24)/t14-/m0/s1.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 390.36 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 8847899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).