tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate

C32H39NO6 — CID 102356534

IUPACtert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1O[C@H](CN)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C32H39NO6/c1-32(2,3)39-31(34)30-29(37-22-25-17-11-6-12-18-25)28(36-21-24-15-9-5-10-16-24)27(26(19-33)38-30)35-20-23-13-7-4-8-14-23/h4-18,26-30H,19-22,33H2,1-3H3/t26-,27-,28+,29-,30-/m1/s1
InChIKeyDZOHPBJRWMGZKY-CMPUJJQDSA-N
MW533.67 g/mol
LogP4.81
Rot. Bonds11

About tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate

tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate (PubChem CID 102356534) has the molecular formula C32H39NO6 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
PubChem CID102356534
Molecular FormulaC32H39NO6
Molecular Weight533.67 g/mol
Exact Mass533.28
IUPAC Nametert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1O[C@H](CN)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C32H39NO6/c1-32(2,3)39-31(34)30-29(37-22-25-17-11-6-12-18-25)28(36-21-24-15-9-5-10-16-24)27(26(19-33)38-30)35-20-23-13-7-4-8-14-23/h4-18,26-30H,19-22,33H2,1-3H3/t26-,27-,28+,29-,30-/m1/s1
InChIKeyDZOHPBJRWMGZKY-CMPUJJQDSA-N
XLogP4.81
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate 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 tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate (CID 102356534) is tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1O[C@H](CN)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is DZOHPBJRWMGZKY-CMPUJJQDSA-N. The full InChI is InChI=1S/C32H39NO6/c1-32(2,3)39-31(34)30-29(37-22-25-17-11-6-12-18-25)28(36-21-24-15-9-5-10-16-24)27(26(19-33)38-30)35-20-23-13-7-4-8-14-23/h4-18,26-30H,19-22,33H2,1-3H3/t26-,27-,28+,29-,30-/m1/s1.
What are the key properties of tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 533.67 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 102356534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).