2-[[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid

C34H39Cl3N2O9 — CID 68904139

About 2-[[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid

2-[[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid (PubChem CID 68904139) has the molecular formula C34H39Cl3N2O9 and a molecular weight of 726.05 g/mol. Its IUPAC name is 2-[[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid
• PubChem CID: 68904139
• Molecular Formula: C34H39Cl3N2O9
• Molecular Weight: 726.05 g/mol
• Exact Mass: 724.17
• IUPAC Name: 2-[[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(N[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(=O)O
• InChI: InChI=1S/C34H39Cl3N2O9/c1-22(40)27(32(41)42)38-31-28(39-33(43)47-21-34(35,36)37)30(46-19-25-15-9-4-10-16-25)29(45-18-24-13-7-3-8-14-24)26(48-31)20-44-17-23-11-5-2-6-12-23/h2-16,22,26-31,38,40H,17-21H2,1H3,(H,39,43)(H,41,42)/t22?,26-,27?,28-,29+,30-,31+/m1/s1
• InChIKey: GFNHOLZIPJYFFC-FUABSQOESA-N
• XLogP: 4.99
• TPSA: 144.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.05
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid (CID 68904139) is 2-[[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid is CC(O)C(N[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(=O)O.

What is the InChIKey of 2-[[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid?

The InChIKey is GFNHOLZIPJYFFC-FUABSQOESA-N. The full InChI is InChI=1S/C34H39Cl3N2O9/c1-22(40)27(32(41)42)38-31-28(39-33(43)47-21-34(35,36)37)30(46-19-25-15-9-4-10-16-25)29(45-18-24-13-7-3-8-14-24)26(48-31)20-44-17-23-11-5-2-6-12-23/h2-16,22,26-31,38,40H,17-21H2,1H3,(H,39,43)(H,41,42)/t22?,26-,27?,28-,29+,30-,31+/m1/s1.

What are the key properties of 2-[[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid?

2-[[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid has a molecular weight of 726.05 g/mol, XLogP of 4.99, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 68904139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).