5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

C13H12F3NO5 — CID 155195555

IUPAC5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESO=C(CCC(NC(=O)C(F)(F)F)C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C13H12F3NO5/c14-13(15,16)12(22)17-9(11(20)21)5-6-10(19)7-1-3-8(18)4-2-7/h1-4,9,18H,5-6H2,(H,17,22)(H,20,21)
InChIKeyOMTISIIGPUOXSD-UHFFFAOYSA-N
MW319.24 g/mol
LogP1.49
Rot. Bonds6

About 5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (PubChem CID 155195555) has the molecular formula C13H12F3NO5 and a molecular weight of 319.24 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
PubChem CID155195555
Molecular FormulaC13H12F3NO5
Molecular Weight319.24 g/mol
Exact Mass319.07
IUPAC Name5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESO=C(CCC(NC(=O)C(F)(F)F)C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C13H12F3NO5/c14-13(15,16)12(22)17-9(11(20)21)5-6-10(19)7-1-3-8(18)4-2-7/h1-4,9,18H,5-6H2,(H,17,22)(H,20,21)
InChIKeyOMTISIIGPUOXSD-UHFFFAOYSA-N
XLogP1.49
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-oxo-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390809
(2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 59018496
(2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 11271129
(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390812
4-hydroxy-2-[(4-hydroxybenzoyl)amino]butanoic acid
CID 61243635
6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 142787581
(4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 7828234
(2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 87334104
5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 69069316
(2R)-2-[(4-hydroxybenzoyl)amino]pentanoic acid
CID 107563370
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992
4-amino-1-(4-hydroxyphenyl)pentan-1-one
CID 155205061

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The IUPAC name of 5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (CID 155195555) is 5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.
What is the SMILES notation for 5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The canonical SMILES for 5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is O=C(CCC(NC(=O)C(F)(F)F)C(=O)O)c1ccc(O)cc1.
What is the InChIKey of 5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The InChIKey is OMTISIIGPUOXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO5/c14-13(15,16)12(22)17-9(11(20)21)5-6-10(19)7-1-3-8(18)4-2-7/h1-4,9,18H,5-6H2,(H,17,22)(H,20,21).
What are the key properties of 5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid has a molecular weight of 319.24 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is sourced from PubChem (CID 155195555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).