2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid

C15H19F3N2O4 — CID 119912627

IUPAC2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CC(=O)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O4/c1-10(14(22)23)20(2)9-13(21)19-6-7-24-12-5-3-4-11(8-12)15(16,17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyBBXIVZNPECHTPG-UHFFFAOYSA-N
MW348.32 g/mol
LogP1.61
Rot. Bonds8

About 2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid

2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid (PubChem CID 119912627) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is 2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid
PubChem CID119912627
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Name2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CC(=O)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O4/c1-10(14(22)23)20(2)9-13(21)19-6-7-24-12-5-3-4-11(8-12)15(16,17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyBBXIVZNPECHTPG-UHFFFAOYSA-N
XLogP1.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296638
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803318
2-amino-2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 120589464
2-amino-2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 120589463
2-amino-3-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]pentanamide
CID 119736730
(2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 119736716
2-[cyclopropyl-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]amino]propanoic acid
CID 122100687
2-(2-methyl-N-methylsulfonylanilino)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803123
2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 85462760
3-amino-2-methyl-3-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119736709
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid
CID 122120229

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid (CID 119912627) is 2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid is CC(C(=O)O)N(C)CC(=O)NCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid?
The InChIKey is BBXIVZNPECHTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-10(14(22)23)20(2)9-13(21)19-6-7-24-12-5-3-4-11(8-12)15(16,17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid?
2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid has a molecular weight of 348.32 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid is sourced from PubChem (CID 119912627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).