[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate

C16H30N2O8 — CID 101404623

IUPAC[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H](OC(=O)OC(C)(C)C)O[C@H](CN)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H30N2O8/c1-15(2,3)25-13(21)18-9-11(20)10(19)8(7-17)23-12(9)24-14(22)26-16(4,5)6/h8-12,19-20H,7,17H2,1-6H3,(H,18,21)/t8-,9-,10-,11-,12+/m1/s1
InChIKeyPVKOOHHBXASVGY-OOCWMUITSA-N
MW378.42 g/mol
LogP0.24
Rot. Bonds3

About [(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate

[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate (PubChem CID 101404623) has the molecular formula C16H30N2O8 and a molecular weight of 378.42 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate
PubChem CID101404623
Molecular FormulaC16H30N2O8
Molecular Weight378.42 g/mol
Exact Mass378.20
IUPAC Name[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H](OC(=O)OC(C)(C)C)O[C@H](CN)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H30N2O8/c1-15(2,3)25-13(21)18-9-11(20)10(19)8(7-17)23-12(9)24-14(22)26-16(4,5)6/h8-12,19-20H,7,17H2,1-6H3,(H,18,21)/t8-,9-,10-,11-,12+/m1/s1
InChIKeyPVKOOHHBXASVGY-OOCWMUITSA-N
XLogP0.24
TPSA149.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate?
The IUPAC name of [(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate (CID 101404623) is [(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate is CC(C)(C)OC(=O)N[C@H]1[C@H](OC(=O)OC(C)(C)C)O[C@H](CN)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate?
The InChIKey is PVKOOHHBXASVGY-OOCWMUITSA-N. The full InChI is InChI=1S/C16H30N2O8/c1-15(2,3)25-13(21)18-9-11(20)10(19)8(7-17)23-12(9)24-14(22)26-16(4,5)6/h8-12,19-20H,7,17H2,1-6H3,(H,18,21)/t8-,9-,10-,11-,12+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate?
[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate has a molecular weight of 378.42 g/mol, XLogP of 0.24, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate is sourced from PubChem (CID 101404623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).