benzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H33F3N2O8 — CID 10792402

IUPACbenzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCO[C@@H]1[C@@H](NC(=O)C(F)(F)F)C[C@@H](OCC(NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)O[C@H]1C
InChIInChI=1S/C24H33F3N2O8/c1-14-19(33-5)16(28-21(31)24(25,26)27)11-18(36-14)34-13-17(29-22(32)37-23(2,3)4)20(30)35-12-15-9-7-6-8-10-15/h6-10,14,16-19H,11-13H2,1-5H3,(H,28,31)(H,29,32)/t14-,16-,17?,18-,19-/m0/s1
InChIKeyQIRFAMGLCIJDCO-FXHFVGKVSA-N
MW534.53 g/mol
LogP2.84
Rot. Bonds9

About benzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10792402) has the molecular formula C24H33F3N2O8 and a molecular weight of 534.53 g/mol. Its IUPAC name is benzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10792402
Molecular FormulaC24H33F3N2O8
Molecular Weight534.53 g/mol
Exact Mass534.22
IUPAC Namebenzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCO[C@@H]1[C@@H](NC(=O)C(F)(F)F)C[C@@H](OCC(NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)O[C@H]1C
InChIInChI=1S/C24H33F3N2O8/c1-14-19(33-5)16(28-21(31)24(25,26)27)11-18(36-14)34-13-17(29-22(32)37-23(2,3)4)20(30)35-12-15-9-7-6-8-10-15/h6-10,14,16-19H,11-13H2,1-5H3,(H,28,31)(H,29,32)/t14-,16-,17?,18-,19-/m0/s1
InChIKeyQIRFAMGLCIJDCO-FXHFVGKVSA-N
XLogP2.84
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
Cbz-Leu-DL-Ser(tetrahydropyran-2-yl)-CH2F
CID 10766058
methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate
CID 56935350
2-fluorobenzyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranoside
CID 6617426
methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate
CID 118712393
Bn-Bac
CID 156582322
Bn-DAT
CID 156582323
Bn-FucNAc
CID 156582324
(8-Acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 291600
alpha-D-Glucopyranoside, methyl 2-deoxy-2-(((phenylmethoxy)carbonyl)amino)-, 3,4,6-triacetate
CID 13474538
[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
CID 135019005
[(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
CID 135019044

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10792402) is benzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CO[C@@H]1[C@@H](NC(=O)C(F)(F)F)C[C@@H](OCC(NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)O[C@H]1C.
What is the InChIKey of benzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QIRFAMGLCIJDCO-FXHFVGKVSA-N. The full InChI is InChI=1S/C24H33F3N2O8/c1-14-19(33-5)16(28-21(31)24(25,26)27)11-18(36-14)34-13-17(29-22(32)37-23(2,3)4)20(30)35-12-15-9-7-6-8-10-15/h6-10,14,16-19H,11-13H2,1-5H3,(H,28,31)(H,29,32)/t14-,16-,17?,18-,19-/m0/s1.
What are the key properties of benzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 534.53 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2S,4S,5R,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10792402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).