tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H39NO9 — CID 134944634

IUPACtert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@]1(CO)C[C@H]2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2O1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H39NO9/c1-20(2,3)32-18(26)13(24-19(27)33-21(4,5)6)9-23(12-25)10-14-16(31-23)17-15(11-28-14)29-22(7,8)30-17/h13-17,25H,9-12H2,1-8H3,(H,24,27)/t13-,14+,15+,16-,17+,23+/m0/s1
InChIKeyWMZIUTGPPYEJOD-QFTBUMDNSA-N
MW473.56 g/mol
LogP2.05
Rot. Bonds5

About tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 134944634) has the molecular formula C23H39NO9 and a molecular weight of 473.56 g/mol. Its IUPAC name is tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID134944634
Molecular FormulaC23H39NO9
Molecular Weight473.56 g/mol
Exact Mass473.26
IUPAC Nametert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@]1(CO)C[C@H]2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2O1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H39NO9/c1-20(2,3)32-18(26)13(24-19(27)33-21(4,5)6)9-23(12-25)10-14-16(31-23)17-15(11-28-14)29-22(7,8)30-17/h13-17,25H,9-12H2,1-8H3,(H,24,27)/t13-,14+,15+,16-,17+,23+/m0/s1
InChIKeyWMZIUTGPPYEJOD-QFTBUMDNSA-N
XLogP2.05
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 134944634) is tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](C[C@]1(CO)C[C@H]2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2O1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is WMZIUTGPPYEJOD-QFTBUMDNSA-N. The full InChI is InChI=1S/C23H39NO9/c1-20(2,3)32-18(26)13(24-19(27)33-21(4,5)6)9-23(12-25)10-14-16(31-23)17-15(11-28-14)29-22(7,8)30-17/h13-17,25H,9-12H2,1-8H3,(H,24,27)/t13-,14+,15+,16-,17+,23+/m0/s1.
What are the key properties of tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 473.56 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 134944634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).