[(3R,5S)-5-methyloxan-3-yl] (2S,6S)-2-amino-6-methoxy-6-(4-methylphenyl)hexanoate;2,2,2-trifluoroacetic acid

C22H32F3NO6 — CID 67673951

IUPAC[(3R,5S)-5-methyloxan-3-yl] (2S,6S)-2-amino-6-methoxy-6-(4-methylphenyl)hexanoate;2,2,2-trifluoroacetic acid
SMILESCO[C@@H](CCC[C@H](N)C(=O)O[C@H]1COC[C@@H](C)C1)c1ccc(C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31NO4.C2HF3O2/c1-14-7-9-16(10-8-14)19(23-3)6-4-5-18(21)20(22)25-17-11-15(2)12-24-13-17;3-2(4,5)1(6)7/h7-10,15,17-19H,4-6,11-13,21H2,1-3H3;(H,6,7)/t15-,17+,18-,19-;/m0./s1
InChIKeyZIDYLIVDGFLYKV-FQQPPKMMSA-N
MW463.49 g/mol
LogP3.78
Rot. Bonds8

About [(3R,5S)-5-methyloxan-3-yl] (2S,6S)-2-amino-6-methoxy-6-(4-methylphenyl)hexanoate;2,2,2-trifluoroacetic acid

[(3R,5S)-5-methyloxan-3-yl] (2S,6S)-2-amino-6-methoxy-6-(4-methylphenyl)hexanoate;2,2,2-trifluoroacetic acid (PubChem CID 67673951) has the molecular formula C22H32F3NO6 and a molecular weight of 463.49 g/mol. Its IUPAC name is [(3R,5S)-5-methyloxan-3-yl] (2S,6S)-2-amino-6-methoxy-6-(4-methylphenyl)hexanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R,5S)-5-methyloxan-3-yl] (2S,6S)-2-amino-6-methoxy-6-(4-methylphenyl)hexanoate;2,2,2-trifluoroacetic acid
PubChem CID67673951
Molecular FormulaC22H32F3NO6
Molecular Weight463.49 g/mol
Exact Mass463.22
IUPAC Name[(3R,5S)-5-methyloxan-3-yl] (2S,6S)-2-amino-6-methoxy-6-(4-methylphenyl)hexanoate;2,2,2-trifluoroacetic acid
SMILESCO[C@@H](CCC[C@H](N)C(=O)O[C@H]1COC[C@@H](C)C1)c1ccc(C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31NO4.C2HF3O2/c1-14-7-9-16(10-8-14)19(23-3)6-4-5-18(21)20(22)25-17-11-15(2)12-24-13-17;3-2(4,5)1(6)7/h7-10,15,17-19H,4-6,11-13,21H2,1-3H3;(H,6,7)/t15-,17+,18-,19-;/m0./s1
InChIKeyZIDYLIVDGFLYKV-FQQPPKMMSA-N
XLogP3.78
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-methyloxan-3-yl] (2S,6S)-2-amino-6-methoxy-6-(4-methylphenyl)hexanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R,5S)-5-methyloxan-3-yl] (2S,6S)-2-amino-6-methoxy-6-(4-methylphenyl)hexanoate;2,2,2-trifluoroacetic acid (CID 67673951) is [(3R,5S)-5-methyloxan-3-yl] (2S,6S)-2-amino-6-methoxy-6-(4-methylphenyl)hexanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R,5S)-5-methyloxan-3-yl] (2S,6S)-2-amino-6-methoxy-6-(4-methylphenyl)hexanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R,5S)-5-methyloxan-3-yl] (2S,6S)-2-amino-6-methoxy-6-(4-methylphenyl)hexanoate;2,2,2-trifluoroacetic acid is CO[C@@H](CCC[C@H](N)C(=O)O[C@H]1COC[C@@H](C)C1)c1ccc(C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3R,5S)-5-methyloxan-3-yl] (2S,6S)-2-amino-6-methoxy-6-(4-methylphenyl)hexanoate;2,2,2-trifluoroacetic acid?
The InChIKey is ZIDYLIVDGFLYKV-FQQPPKMMSA-N. The full InChI is InChI=1S/C20H31NO4.C2HF3O2/c1-14-7-9-16(10-8-14)19(23-3)6-4-5-18(21)20(22)25-17-11-15(2)12-24-13-17;3-2(4,5)1(6)7/h7-10,15,17-19H,4-6,11-13,21H2,1-3H3;(H,6,7)/t15-,17+,18-,19-;/m0./s1.
What are the key properties of [(3R,5S)-5-methyloxan-3-yl] (2S,6S)-2-amino-6-methoxy-6-(4-methylphenyl)hexanoate;2,2,2-trifluoroacetic acid?
[(3R,5S)-5-methyloxan-3-yl] (2S,6S)-2-amino-6-methoxy-6-(4-methylphenyl)hexanoate;2,2,2-trifluoroacetic acid has a molecular weight of 463.49 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-methyloxan-3-yl] (2S,6S)-2-amino-6-methoxy-6-(4-methylphenyl)hexanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67673951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).