2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid

C15H16F3NO4 — CID 119236787

IUPAC2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)NCC(C)C(=O)O
InChIInChI=1S/C15H16F3NO4/c1-3-6-23-12-5-4-10(15(16,17)18)7-11(12)13(20)19-8-9(2)14(21)22/h3-5,7,9H,1,6,8H2,2H3,(H,19,20)(H,21,22)
InChIKeyXEQOVMKLVYOZMM-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.72
Rot. Bonds7

About 2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid

2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid (PubChem CID 119236787) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid
PubChem CID119236787
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)NCC(C)C(=O)O
InChIInChI=1S/C15H16F3NO4/c1-3-6-23-12-5-4-10(15(16,17)18)7-11(12)13(20)19-8-9(2)14(21)22/h3-5,7,9H,1,6,8H2,2H3,(H,19,20)(H,21,22)
InChIKeyXEQOVMKLVYOZMM-UHFFFAOYSA-N
XLogP2.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119237973
2-methoxy-N-(2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 167264759
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide
CID 120944774
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride
CID 120944773
2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120699011
N-(2-methylpiperidin-3-yl)-2-prop-2-enoxy-5-(trifluoromethyl)benzamide
CID 120577557
N-piperidin-3-yl-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride
CID 119426047
3-[2-fluoro-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107303273
3-[(4-tert-butylbenzoyl)amino]-2-methylpropanoic acid
CID 55105588
N-(2-ethylbutyl)-2-prop-2-enoxybenzamide
CID 115612991
N-[(2R)-2-(ethylamino)propyl]-2-prop-2-enoxybenzamide
CID 120651699
N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 114306055

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid (CID 119236787) is 2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid is C=CCOc1ccc(C(F)(F)F)cc1C(=O)NCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid?
The InChIKey is XEQOVMKLVYOZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-3-6-23-12-5-4-10(15(16,17)18)7-11(12)13(20)19-8-9(2)14(21)22/h3-5,7,9H,1,6,8H2,2H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid?
2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid has a molecular weight of 331.29 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119236787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).