(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]methyl]hexanoic acid

C21H25F3N2O5 — CID 118549676

IUPAC(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]methyl]hexanoic acid
SMILESCC(C)C[C@H](N)[C@](O)(Cc1cc(OCc2ccccc2OC(F)(F)F)ccn1)C(=O)O
InChIInChI=1S/C21H25F3N2O5/c1-13(2)9-18(25)20(29,19(27)28)11-15-10-16(7-8-26-15)30-12-14-5-3-4-6-17(14)31-21(22,23)24/h3-8,10,13,18,29H,9,11-12,25H2,1-2H3,(H,27,28)/t18-,20+/m0/s1
InChIKeyGFJREFZDJDOXBK-AZUAARDMSA-N
MW442.43 g/mol
LogP3.29
Rot. Bonds10

About (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]methyl]hexanoic acid

(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]methyl]hexanoic acid (PubChem CID 118549676) has the molecular formula C21H25F3N2O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]methyl]hexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]methyl]hexanoic acid
PubChem CID118549676
Molecular FormulaC21H25F3N2O5
Molecular Weight442.43 g/mol
Exact Mass442.17
IUPAC Name(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]methyl]hexanoic acid
SMILESCC(C)C[C@H](N)[C@](O)(Cc1cc(OCc2ccccc2OC(F)(F)F)ccn1)C(=O)O
InChIInChI=1S/C21H25F3N2O5/c1-13(2)9-18(25)20(29,19(27)28)11-15-10-16(7-8-26-15)30-12-14-5-3-4-6-17(14)31-21(22,23)24/h3-8,10,13,18,29H,9,11-12,25H2,1-2H3,(H,27,28)/t18-,20+/m0/s1
InChIKeyGFJREFZDJDOXBK-AZUAARDMSA-N
XLogP3.29
TPSA114.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]methyl]hexanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]methyl]hexanoic acid (CID 118549676) is (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]methyl]hexanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]methyl]hexanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]methyl]hexanoic acid is CC(C)C[C@H](N)[C@](O)(Cc1cc(OCc2ccccc2OC(F)(F)F)ccn1)C(=O)O.
What is the InChIKey of (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]methyl]hexanoic acid?
The InChIKey is GFJREFZDJDOXBK-AZUAARDMSA-N. The full InChI is InChI=1S/C21H25F3N2O5/c1-13(2)9-18(25)20(29,19(27)28)11-15-10-16(7-8-26-15)30-12-14-5-3-4-6-17(14)31-21(22,23)24/h3-8,10,13,18,29H,9,11-12,25H2,1-2H3,(H,27,28)/t18-,20+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]methyl]hexanoic acid?
(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]methyl]hexanoic acid has a molecular weight of 442.43 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]methyl]hexanoic acid is sourced from PubChem (CID 118549676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).