(2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid

C14H17F3N2O4 — CID 120517434

IUPAC(2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc(OCC(F)(F)F)n1)C(=O)O
InChIInChI=1S/C14H17F3N2O4/c1-3-8(2)11(13(21)22)19-12(20)9-5-4-6-10(18-9)23-7-14(15,16)17/h4-6,8,11H,3,7H2,1-2H3,(H,19,20)(H,21,22)/t8-,11-/m0/s1
InChIKeyNKKCBTICEATYIM-KWQFWETISA-N
MW334.29 g/mol
LogP2.25
Rot. Bonds7

About (2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid (PubChem CID 120517434) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid
PubChem CID120517434
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name(2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc(OCC(F)(F)F)n1)C(=O)O
InChIInChI=1S/C14H17F3N2O4/c1-3-8(2)11(13(21)22)19-12(20)9-5-4-6-10(18-9)23-7-14(15,16)17/h4-6,8,11H,3,7H2,1-2H3,(H,19,20)(H,21,22)/t8-,11-/m0/s1
InChIKeyNKKCBTICEATYIM-KWQFWETISA-N
XLogP2.25
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

3-methyl-2-[(6-propan-2-yloxypyridine-2-carbonyl)amino]pentanoic acid
CID 120520770
N-[(1S)-1-cyanopropyl]-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 97215424
2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
CID 120525800
3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid
CID 120537132
(2R,3R)-3-methyl-2-(pyridine-2-carbonylamino)pentanoic acid
CID 30054086
(2R,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoic acid
CID 30054092
3-methyl-2-(quinoline-2-carbonylamino)pentanoic acid
CID 16795877
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 97081922
2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
CID 120700736
3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid
CID 119211933
2-methyl-2-[methyl-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
CID 120518819

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid (CID 120517434) is (2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cccc(OCC(F)(F)F)n1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid?
The InChIKey is NKKCBTICEATYIM-KWQFWETISA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-3-8(2)11(13(21)22)19-12(20)9-5-4-6-10(18-9)23-7-14(15,16)17/h4-6,8,11H,3,7H2,1-2H3,(H,19,20)(H,21,22)/t8-,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid has a molecular weight of 334.29 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 120517434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).