(2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid

C17H23F3N2O4 — CID 130192751

IUPAC(2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid
SMILESN[C@@H](CCC(F)(F)F)[C@](O)(Cc1cc(OCCC2CC2)ccn1)C(=O)O
InChIInChI=1S/C17H23F3N2O4/c18-17(19,20)6-3-14(21)16(25,15(23)24)10-12-9-13(4-7-22-12)26-8-5-11-1-2-11/h4,7,9,11,14,25H,1-3,5-6,8,10,21H2,(H,23,24)/t14-,16+/m0/s1
InChIKeyHMLGIJSYZDDPPT-GOEBONIOSA-N
MW376.38 g/mol
LogP2.29
Rot. Bonds10

About (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid

(2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid (PubChem CID 130192751) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid
PubChem CID130192751
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Name(2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid
SMILESN[C@@H](CCC(F)(F)F)[C@](O)(Cc1cc(OCCC2CC2)ccn1)C(=O)O
InChIInChI=1S/C17H23F3N2O4/c18-17(19,20)6-3-14(21)16(25,15(23)24)10-12-9-13(4-7-22-12)26-8-5-11-1-2-11/h4,7,9,11,14,25H,1-3,5-6,8,10,21H2,(H,23,24)/t14-,16+/m0/s1
InChIKeyHMLGIJSYZDDPPT-GOEBONIOSA-N
XLogP2.29
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid with MolForge

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Related Compounds

US10059720, Example 84
CID 118549470
US10059720, Example 125
CID 130185009
US10059720, Example 133
CID 130192784
US10059720, Example 82
CID 118549467
US10059720, Example 97
CID 136213933
US10059720, Example 78
CID 118549472
US10059720, Example 42
CID 118549489
US10059720, Example 54
CID 118549637
US10059720, Example 93
CID 118549676
US10059720, Example 102
CID 129313992
US10059720, Example 31
CID 136213916
US10059720, Example 74
CID 136213928

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid (CID 130192751) is (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid is N[C@@H](CCC(F)(F)F)[C@](O)(Cc1cc(OCCC2CC2)ccn1)C(=O)O.
What is the InChIKey of (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid?
The InChIKey is HMLGIJSYZDDPPT-GOEBONIOSA-N. The full InChI is InChI=1S/C17H23F3N2O4/c18-17(19,20)6-3-14(21)16(25,15(23)24)10-12-9-13(4-7-22-12)26-8-5-11-1-2-11/h4,7,9,11,14,25H,1-3,5-6,8,10,21H2,(H,23,24)/t14-,16+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid?
(2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid has a molecular weight of 376.38 g/mol, XLogP of 2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-6,6,6-trifluoro-2-hydroxyhexanoic acid is sourced from PubChem (CID 130192751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).