2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid

C15H16F3NO3 — CID 166098884

IUPAC2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid
SMILESC=C(CC(=O)N[C@@H](CC)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H16F3NO3/c1-3-12(19-13(20)8-9(2)14(21)22)10-4-6-11(7-5-10)15(16,17)18/h4-7,12H,2-3,8H2,1H3,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyPMHZGZRKRWOMPQ-LBPRGKRZSA-N
MW315.29 g/mol
LogP3.30
Rot. Bonds6

About 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid

2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid (PubChem CID 166098884) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid
PubChem CID166098884
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid
SMILESC=C(CC(=O)N[C@@H](CC)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H16F3NO3/c1-3-12(19-13(20)8-9(2)14(21)22)10-4-6-11(7-5-10)15(16,17)18/h4-7,12H,2-3,8H2,1H3,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyPMHZGZRKRWOMPQ-LBPRGKRZSA-N
XLogP3.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid?
The IUPAC name of 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid (CID 166098884) is 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid.
What is the SMILES notation for 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid?
The canonical SMILES for 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid is C=C(CC(=O)N[C@@H](CC)c1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid?
The InChIKey is PMHZGZRKRWOMPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-3-12(19-13(20)8-9(2)14(21)22)10-4-6-11(7-5-10)15(16,17)18/h4-7,12H,2-3,8H2,1H3,(H,19,20)(H,21,22)/t12-/m0/s1.
What are the key properties of 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid?
2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid has a molecular weight of 315.29 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid is sourced from PubChem (CID 166098884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).