(2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid

C21H24F3N3O5 — CID 118549472

IUPAC(2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid
SMILESN[C@@H](COc1ccc(C(F)(F)F)cn1)[C@](O)(Cc1cc(OCCC2CC2)ccn1)C(=O)O
InChIInChI=1S/C21H24F3N3O5/c22-21(23,24)14-3-4-18(27-11-14)32-12-17(25)20(30,19(28)29)10-15-9-16(5-7-26-15)31-8-6-13-1-2-13/h3-5,7,9,11,13,17,30H,1-2,6,8,10,12,25H2,(H,28,29)/t17-,20+/m0/s1
InChIKeyQFGDOUAUHLVLIQ-FXAWDEMLSA-N
MW455.43 g/mol
LogP2.44
Rot. Bonds11

About (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid

(2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid (PubChem CID 118549472) has the molecular formula C21H24F3N3O5 and a molecular weight of 455.43 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid
PubChem CID118549472
Molecular FormulaC21H24F3N3O5
Molecular Weight455.43 g/mol
Exact Mass455.17
IUPAC Name(2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid
SMILESN[C@@H](COc1ccc(C(F)(F)F)cn1)[C@](O)(Cc1cc(OCCC2CC2)ccn1)C(=O)O
InChIInChI=1S/C21H24F3N3O5/c22-21(23,24)14-3-4-18(27-11-14)32-12-17(25)20(30,19(28)29)10-15-9-16(5-7-26-15)31-8-6-13-1-2-13/h3-5,7,9,11,13,17,30H,1-2,6,8,10,12,25H2,(H,28,29)/t17-,20+/m0/s1
InChIKeyQFGDOUAUHLVLIQ-FXAWDEMLSA-N
XLogP2.44
TPSA127.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid (CID 118549472) is (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid is N[C@@H](COc1ccc(C(F)(F)F)cn1)[C@](O)(Cc1cc(OCCC2CC2)ccn1)C(=O)O.
What is the InChIKey of (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid?
The InChIKey is QFGDOUAUHLVLIQ-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H24F3N3O5/c22-21(23,24)14-3-4-18(27-11-14)32-12-17(25)20(30,19(28)29)10-15-9-16(5-7-26-15)31-8-6-13-1-2-13/h3-5,7,9,11,13,17,30H,1-2,6,8,10,12,25H2,(H,28,29)/t17-,20+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid?
(2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid has a molecular weight of 455.43 g/mol, XLogP of 2.44, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-2-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 118549472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).