[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-[2-(4-propylphenyl)ethyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid

C22H32F3NO6 — CID 67804836

IUPAC[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-[2-(4-propylphenyl)ethyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCCCc1ccc(CC[C@@H]2OC[C@@H](C)[C@H](OC)[C@@H]2OC(=O)CN)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31NO4.C2HF3O2/c1-4-5-15-6-8-16(9-7-15)10-11-17-20(25-18(22)12-21)19(23-3)14(2)13-24-17;3-2(4,5)1(6)7/h6-9,14,17,19-20H,4-5,10-13,21H2,1-3H3;(H,6,7)/t14-,17+,19+,20-;/m1./s1
InChIKeyJNTAXWZGSLCSPW-JCCNBBLCSA-N
MW463.49 g/mol
LogP3.13
Rot. Bonds8

About [(2S,3R,4S,5R)-4-methoxy-5-methyl-2-[2-(4-propylphenyl)ethyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid

[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-[2-(4-propylphenyl)ethyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid (PubChem CID 67804836) has the molecular formula C22H32F3NO6 and a molecular weight of 463.49 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-4-methoxy-5-methyl-2-[2-(4-propylphenyl)ethyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-[2-(4-propylphenyl)ethyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
PubChem CID67804836
Molecular FormulaC22H32F3NO6
Molecular Weight463.49 g/mol
Exact Mass463.22
IUPAC Name[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-[2-(4-propylphenyl)ethyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCCCc1ccc(CC[C@@H]2OC[C@@H](C)[C@H](OC)[C@@H]2OC(=O)CN)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31NO4.C2HF3O2/c1-4-5-15-6-8-16(9-7-15)10-11-17-20(25-18(22)12-21)19(23-3)14(2)13-24-17;3-2(4,5)1(6)7/h6-9,14,17,19-20H,4-5,10-13,21H2,1-3H3;(H,6,7)/t14-,17+,19+,20-;/m1./s1
InChIKeyJNTAXWZGSLCSPW-JCCNBBLCSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-4-methoxy-5-methyl-2-[2-(4-propylphenyl)ethyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,3R,4S,5R)-4-methoxy-5-methyl-2-[2-(4-propylphenyl)ethyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid (CID 67804836) is [(2S,3R,4S,5R)-4-methoxy-5-methyl-2-[2-(4-propylphenyl)ethyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3R,4S,5R)-4-methoxy-5-methyl-2-[2-(4-propylphenyl)ethyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3R,4S,5R)-4-methoxy-5-methyl-2-[2-(4-propylphenyl)ethyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid is CCCc1ccc(CC[C@@H]2OC[C@@H](C)[C@H](OC)[C@@H]2OC(=O)CN)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,3R,4S,5R)-4-methoxy-5-methyl-2-[2-(4-propylphenyl)ethyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
The InChIKey is JNTAXWZGSLCSPW-JCCNBBLCSA-N. The full InChI is InChI=1S/C20H31NO4.C2HF3O2/c1-4-5-15-6-8-16(9-7-15)10-11-17-20(25-18(22)12-21)19(23-3)14(2)13-24-17;3-2(4,5)1(6)7/h6-9,14,17,19-20H,4-5,10-13,21H2,1-3H3;(H,6,7)/t14-,17+,19+,20-;/m1./s1.
What are the key properties of [(2S,3R,4S,5R)-4-methoxy-5-methyl-2-[2-(4-propylphenyl)ethyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid?
[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-[2-(4-propylphenyl)ethyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid has a molecular weight of 463.49 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-4-methoxy-5-methyl-2-[2-(4-propylphenyl)ethyl]oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67804836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).