(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C12H10F3NO4 — CID 102391267

IUPAC(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESO=C(O)C[C@H](NC(=O)C(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)11(20)16-8(6-9(17)18)10(19)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,16,20)(H,17,18)/t8-/m0/s1
InChIKeyURMLJSKCPRNHED-QMMMGPOBSA-N
MW289.21 g/mol
LogP1.39
Rot. Bonds5

About (3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 102391267) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is (3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID102391267
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESO=C(O)C[C@H](NC(=O)C(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)11(20)16-8(6-9(17)18)10(19)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,16,20)(H,17,18)/t8-/m0/s1
InChIKeyURMLJSKCPRNHED-QMMMGPOBSA-N
XLogP1.39
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of (3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 102391267) is (3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for (3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for (3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is O=C(O)C[C@H](NC(=O)C(F)(F)F)C(=O)c1ccccc1.
What is the InChIKey of (3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is URMLJSKCPRNHED-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H10F3NO4/c13-12(14,15)11(20)16-8(6-9(17)18)10(19)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,16,20)(H,17,18)/t8-/m0/s1.
What are the key properties of (3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 289.21 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 102391267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).