(2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid

C16H26F3NO5 — CID 57083121

IUPAC(2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid
SMILESCC(C)CC(C(=O)O)[C@H](CCC(F)(F)F)N(C=O)OC1CCCCO1
InChIInChI=1S/C16H26F3NO5/c1-11(2)9-12(15(22)23)13(6-7-16(17,18)19)20(10-21)25-14-5-3-4-8-24-14/h10-14H,3-9H2,1-2H3,(H,22,23)/t12?,13-,14?/m0/s1
InChIKeyLJSMMARXIOPLNE-MOKVOYLWSA-N
MW369.38 g/mol
LogP3.36
Rot. Bonds10

About (2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid

(2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid (PubChem CID 57083121) has the molecular formula C16H26F3NO5 and a molecular weight of 369.38 g/mol. Its IUPAC name is (2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid.

Molecular Properties

Compound Name(2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid
PubChem CID57083121
Molecular FormulaC16H26F3NO5
Molecular Weight369.38 g/mol
Exact Mass369.18
IUPAC Name(2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid
SMILESCC(C)CC(C(=O)O)[C@H](CCC(F)(F)F)N(C=O)OC1CCCCO1
InChIInChI=1S/C16H26F3NO5/c1-11(2)9-12(15(22)23)13(6-7-16(17,18)19)20(10-21)25-14-5-3-4-8-24-14/h10-14H,3-9H2,1-2H3,(H,22,23)/t12?,13-,14?/m0/s1
InChIKeyLJSMMARXIOPLNE-MOKVOYLWSA-N
XLogP3.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid?
The IUPAC name of (2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid (CID 57083121) is (2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid.
What is the SMILES notation for (2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid?
The canonical SMILES for (2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid is CC(C)CC(C(=O)O)[C@H](CCC(F)(F)F)N(C=O)OC1CCCCO1.
What is the InChIKey of (2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid?
The InChIKey is LJSMMARXIOPLNE-MOKVOYLWSA-N. The full InChI is InChI=1S/C16H26F3NO5/c1-11(2)9-12(15(22)23)13(6-7-16(17,18)19)20(10-21)25-14-5-3-4-8-24-14/h10-14H,3-9H2,1-2H3,(H,22,23)/t12?,13-,14?/m0/s1.
What are the key properties of (2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid?
(2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid has a molecular weight of 369.38 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid is sourced from PubChem (CID 57083121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).