(2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-quinolin-6-ylacetyl)amino]butanoic acid

C15H13F3N2O4 — CID 166307660

IUPAC(2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-quinolin-6-ylacetyl)amino]butanoic acid
SMILESO=C(Cc1ccc2ncccc2c1)N[C@H]([C@H](O)C(=O)O)C(F)(F)F
InChIInChI=1S/C15H13F3N2O4/c16-15(17,18)13(12(22)14(23)24)20-11(21)7-8-3-4-10-9(6-8)2-1-5-19-10/h1-6,12-13,22H,7H2,(H,20,21)(H,23,24)/t12-,13+/m0/s1
InChIKeyGXJJULNLLPSPPV-QWHCGFSZSA-N
MW342.27 g/mol
LogP1.27
Rot. Bonds5

About (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-quinolin-6-ylacetyl)amino]butanoic acid

(2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-quinolin-6-ylacetyl)amino]butanoic acid (PubChem CID 166307660) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-quinolin-6-ylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-quinolin-6-ylacetyl)amino]butanoic acid
PubChem CID166307660
Molecular FormulaC15H13F3N2O4
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Name(2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-quinolin-6-ylacetyl)amino]butanoic acid
SMILESO=C(Cc1ccc2ncccc2c1)N[C@H]([C@H](O)C(=O)O)C(F)(F)F
InChIInChI=1S/C15H13F3N2O4/c16-15(17,18)13(12(22)14(23)24)20-11(21)7-8-3-4-10-9(6-8)2-1-5-19-10/h1-6,12-13,22H,7H2,(H,20,21)(H,23,24)/t12-,13+/m0/s1
InChIKeyGXJJULNLLPSPPV-QWHCGFSZSA-N
XLogP1.27
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-quinolin-6-ylacetyl)amino]butanoic acid with MolForge

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Related Compounds

ethyl 2-oxo-3-quinolin-6-ylpropanoate
CID 170993998
1-(quinolin-6-ylmethyl)cyclopropane-1-carboxylic acid
CID 79425635
N-(3,3,3-trifluoro-2-hydroxypropyl)quinoline-6-carboxamide
CID 103726459
2-(hydroxymethyl)-2-(quinolin-6-ylmethylamino)propane-1,3-diol
CID 107850850
2-[[2-(3-chloroquinolin-6-yl)acetyl]amino]-2-pyridin-2-ylacetic acid
CID 140929553
(4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 159044267
2,2-dimethyl-N-(quinolin-6-ylmethyl)propanamide
CID 110470774
N-tert-butyl-2-(quinolin-6-ylmethylamino)propanamide
CID 115595956
2-naphthalen-2-yl-N-[phenyl(pyridin-2-yl)methyl]acetamide
CID 42999680
(2S)-2-azido-3-quinolin-6-ylpropanoic acid
CID 155588272
2-methyl-3-[methyl(quinolin-6-ylmethyl)amino]propanoic acid
CID 55007348
2-quinolin-7-ylacetic acid
CID 18675903

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-quinolin-6-ylacetyl)amino]butanoic acid?
The IUPAC name of (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-quinolin-6-ylacetyl)amino]butanoic acid (CID 166307660) is (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-quinolin-6-ylacetyl)amino]butanoic acid.
What is the SMILES notation for (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-quinolin-6-ylacetyl)amino]butanoic acid?
The canonical SMILES for (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-quinolin-6-ylacetyl)amino]butanoic acid is O=C(Cc1ccc2ncccc2c1)N[C@H]([C@H](O)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-quinolin-6-ylacetyl)amino]butanoic acid?
The InChIKey is GXJJULNLLPSPPV-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c16-15(17,18)13(12(22)14(23)24)20-11(21)7-8-3-4-10-9(6-8)2-1-5-19-10/h1-6,12-13,22H,7H2,(H,20,21)(H,23,24)/t12-,13+/m0/s1.
What are the key properties of (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-quinolin-6-ylacetyl)amino]butanoic acid?
(2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-quinolin-6-ylacetyl)amino]butanoic acid has a molecular weight of 342.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-quinolin-6-ylacetyl)amino]butanoic acid is sourced from PubChem (CID 166307660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).