ethyl (2S,3R)-3-methyl-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentanoate

C16H21F3N2O4 — CID 95782340

IUPACethyl (2S,3R)-3-methyl-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentanoate
SMILESCCOC(=O)[C@@H](NC(=O)Cn1cccc(C(F)(F)F)c1=O)[C@H](C)CC
InChIInChI=1S/C16H21F3N2O4/c1-4-10(3)13(15(24)25-5-2)20-12(22)9-21-8-6-7-11(14(21)23)16(17,18)19/h6-8,10,13H,4-5,9H2,1-3H3,(H,20,22)/t10-,13+/m1/s1
InChIKeyKEABPPFVDHDKFM-MFKMUULPSA-N
MW362.35 g/mol
LogP1.96
Rot. Bonds7

About ethyl (2S,3R)-3-methyl-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentanoate

ethyl (2S,3R)-3-methyl-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentanoate (PubChem CID 95782340) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is ethyl (2S,3R)-3-methyl-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-methyl-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentanoate
PubChem CID95782340
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC Nameethyl (2S,3R)-3-methyl-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentanoate
SMILESCCOC(=O)[C@@H](NC(=O)Cn1cccc(C(F)(F)F)c1=O)[C@H](C)CC
InChIInChI=1S/C16H21F3N2O4/c1-4-10(3)13(15(24)25-5-2)20-12(22)9-21-8-6-7-11(14(21)23)16(17,18)19/h6-8,10,13H,4-5,9H2,1-3H3,(H,20,22)/t10-,13+/m1/s1
InChIKeyKEABPPFVDHDKFM-MFKMUULPSA-N
XLogP1.96
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-methyl-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentanoate?
The IUPAC name of ethyl (2S,3R)-3-methyl-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentanoate (CID 95782340) is ethyl (2S,3R)-3-methyl-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentanoate.
What is the SMILES notation for ethyl (2S,3R)-3-methyl-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentanoate?
The canonical SMILES for ethyl (2S,3R)-3-methyl-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentanoate is CCOC(=O)[C@@H](NC(=O)Cn1cccc(C(F)(F)F)c1=O)[C@H](C)CC.
What is the InChIKey of ethyl (2S,3R)-3-methyl-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentanoate?
The InChIKey is KEABPPFVDHDKFM-MFKMUULPSA-N. The full InChI is InChI=1S/C16H21F3N2O4/c1-4-10(3)13(15(24)25-5-2)20-12(22)9-21-8-6-7-11(14(21)23)16(17,18)19/h6-8,10,13H,4-5,9H2,1-3H3,(H,20,22)/t10-,13+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-methyl-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentanoate?
ethyl (2S,3R)-3-methyl-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentanoate has a molecular weight of 362.35 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-methyl-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentanoate is sourced from PubChem (CID 95782340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).