3-amino-2-methyl-4-(2,4,5-trifluorophenyl)butanoic acid;2-methyl-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]but-3-enoic acid

C23H21F6NO5 — CID 175279746

IUPAC3-amino-2-methyl-4-(2,4,5-trifluorophenyl)butanoic acid;2-methyl-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]but-3-enoic acid
SMILESCC(C(=O)O)C(=C=O)Cc1cc(F)c(F)cc1F.CC(C(=O)O)C(N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C12H9F3O3.C11H12F3NO2/c1-6(12(17)18)8(5-16)2-7-3-10(14)11(15)4-9(7)13;1-5(11(16)17)10(15)3-6-2-8(13)9(14)4-7(6)12/h3-4,6H,2H2,1H3,(H,17,18);2,4-5,10H,3,15H2,1H3,(H,16,17)
InChIKeyPWSORBIJSBKHSI-UHFFFAOYSA-N
MW505.41 g/mol
LogP3.82
Rot. Bonds8

About 3-amino-2-methyl-4-(2,4,5-trifluorophenyl)butanoic acid;2-methyl-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]but-3-enoic acid

3-amino-2-methyl-4-(2,4,5-trifluorophenyl)butanoic acid;2-methyl-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]but-3-enoic acid (PubChem CID 175279746) has the molecular formula C23H21F6NO5 and a molecular weight of 505.41 g/mol. Its IUPAC name is 3-amino-2-methyl-4-(2,4,5-trifluorophenyl)butanoic acid;2-methyl-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]but-3-enoic acid.

Molecular Properties

Compound Name3-amino-2-methyl-4-(2,4,5-trifluorophenyl)butanoic acid;2-methyl-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]but-3-enoic acid
PubChem CID175279746
Molecular FormulaC23H21F6NO5
Molecular Weight505.41 g/mol
Exact Mass505.13
IUPAC Name3-amino-2-methyl-4-(2,4,5-trifluorophenyl)butanoic acid;2-methyl-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]but-3-enoic acid
SMILESCC(C(=O)O)C(=C=O)Cc1cc(F)c(F)cc1F.CC(C(=O)O)C(N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C12H9F3O3.C11H12F3NO2/c1-6(12(17)18)8(5-16)2-7-3-10(14)11(15)4-9(7)13;1-5(11(16)17)10(15)3-6-2-8(13)9(14)4-7(6)12/h3-4,6H,2H2,1H3,(H,17,18);2,4-5,10H,3,15H2,1H3,(H,16,17)
InChIKeyPWSORBIJSBKHSI-UHFFFAOYSA-N
XLogP3.82
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-4-(2,4,5-trifluorophenyl)butanoic acid;2-methyl-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]but-3-enoic acid?
The IUPAC name of 3-amino-2-methyl-4-(2,4,5-trifluorophenyl)butanoic acid;2-methyl-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]but-3-enoic acid (CID 175279746) is 3-amino-2-methyl-4-(2,4,5-trifluorophenyl)butanoic acid;2-methyl-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]but-3-enoic acid.
What is the SMILES notation for 3-amino-2-methyl-4-(2,4,5-trifluorophenyl)butanoic acid;2-methyl-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]but-3-enoic acid?
The canonical SMILES for 3-amino-2-methyl-4-(2,4,5-trifluorophenyl)butanoic acid;2-methyl-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]but-3-enoic acid is CC(C(=O)O)C(=C=O)Cc1cc(F)c(F)cc1F.CC(C(=O)O)C(N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-amino-2-methyl-4-(2,4,5-trifluorophenyl)butanoic acid;2-methyl-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]but-3-enoic acid?
The InChIKey is PWSORBIJSBKHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O3.C11H12F3NO2/c1-6(12(17)18)8(5-16)2-7-3-10(14)11(15)4-9(7)13;1-5(11(16)17)10(15)3-6-2-8(13)9(14)4-7(6)12/h3-4,6H,2H2,1H3,(H,17,18);2,4-5,10H,3,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-2-methyl-4-(2,4,5-trifluorophenyl)butanoic acid;2-methyl-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]but-3-enoic acid?
3-amino-2-methyl-4-(2,4,5-trifluorophenyl)butanoic acid;2-methyl-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]but-3-enoic acid has a molecular weight of 505.41 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-4-(2,4,5-trifluorophenyl)butanoic acid;2-methyl-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]but-3-enoic acid is sourced from PubChem (CID 175279746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).