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

C12H10F3NO4 — CID 59018496

IUPAC(2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESO=C(C[C@@H](NC(=O)C(F)(F)F)C(=O)O)c1ccccc1
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)11(20)16-8(10(18)19)6-9(17)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,16,20)(H,18,19)/t8-/m1/s1
InChIKeyRGFFVHICWSNKLG-MRVPVSSYSA-N
MW289.21 g/mol
LogP1.39
Rot. Bonds5

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

(2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 59018496) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is (2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID59018496
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name(2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESO=C(C[C@@H](NC(=O)C(F)(F)F)C(=O)O)c1ccccc1
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)11(20)16-8(10(18)19)6-9(17)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,16,20)(H,18,19)/t8-/m1/s1
InChIKeyRGFFVHICWSNKLG-MRVPVSSYSA-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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Related Compounds

5-oxo-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390809
(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 102391267
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
(2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride
CID 158167132
5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 155195555
(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390812
2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid
CID 110465917
2-(ethylamino)-4-oxo-4-phenylbutanoic acid
CID 23008759
4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 23227676
(2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 87334104
(2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 102269400
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992

Frequently Asked Questions

What is the IUPAC name of (2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of (2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 59018496) is (2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is O=C(C[C@@H](NC(=O)C(F)(F)F)C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is RGFFVHICWSNKLG-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c13-12(14,15)11(20)16-8(10(18)19)6-9(17)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,16,20)(H,18,19)/t8-/m1/s1.
What are the key properties of (2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
(2R)-4-oxo-4-phenyl-2-[(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 (2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 59018496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).