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

C17H28F3NO5 — CID 11728693

IUPAC(2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(3-methylbutyl)hexanoic acid
SMILESCC(C)CCC(C(=O)O)[C@H](CCC(F)(F)F)N(C=O)OC1CCCCO1
InChIInChI=1S/C17H28F3NO5/c1-12(2)6-7-13(16(23)24)14(8-9-17(18,19)20)21(11-22)26-15-5-3-4-10-25-15/h11-15H,3-10H2,1-2H3,(H,23,24)/t13?,14-,15?/m0/s1
InChIKeyHWBPPJYFCFYUCC-SLTAFYQDSA-N
MW383.41 g/mol
LogP3.75
Rot. Bonds11

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

(2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(3-methylbutyl)hexanoic acid (PubChem CID 11728693) has the molecular formula C17H28F3NO5 and a molecular weight of 383.41 g/mol. Its IUPAC name is (2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(3-methylbutyl)hexanoic acid.

Molecular Properties

Compound Name(2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(3-methylbutyl)hexanoic acid
PubChem CID11728693
Molecular FormulaC17H28F3NO5
Molecular Weight383.41 g/mol
Exact Mass383.19
IUPAC Name(2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(3-methylbutyl)hexanoic acid
SMILESCC(C)CCC(C(=O)O)[C@H](CCC(F)(F)F)N(C=O)OC1CCCCO1
InChIInChI=1S/C17H28F3NO5/c1-12(2)6-7-13(16(23)24)14(8-9-17(18,19)20)21(11-22)26-15-5-3-4-10-25-15/h11-15H,3-10H2,1-2H3,(H,23,24)/t13?,14-,15?/m0/s1
InChIKeyHWBPPJYFCFYUCC-SLTAFYQDSA-N
XLogP3.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.75
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-(3-methylbutyl)hexanoic acid?
The IUPAC name of (2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(3-methylbutyl)hexanoic acid (CID 11728693) is (2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(3-methylbutyl)hexanoic acid.
What is the SMILES notation for (2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(3-methylbutyl)hexanoic acid?
The canonical SMILES for (2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(3-methylbutyl)hexanoic acid is CC(C)CCC(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-(3-methylbutyl)hexanoic acid?
The InChIKey is HWBPPJYFCFYUCC-SLTAFYQDSA-N. The full InChI is InChI=1S/C17H28F3NO5/c1-12(2)6-7-13(16(23)24)14(8-9-17(18,19)20)21(11-22)26-15-5-3-4-10-25-15/h11-15H,3-10H2,1-2H3,(H,23,24)/t13?,14-,15?/m0/s1.
What are the key properties of (2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(3-methylbutyl)hexanoic acid?
(2R,3S)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]-2-(3-methylbutyl)hexanoic acid has a molecular weight of 383.41 g/mol, XLogP of 3.75, 11 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-(3-methylbutyl)hexanoic acid is sourced from PubChem (CID 11728693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).