methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate

C37H46N2O11 — CID 46868621

About methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate

methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate (PubChem CID 46868621) has the molecular formula C37H46N2O11 and a molecular weight of 694.78 g/mol. Its IUPAC name is methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
• PubChem CID: 46868621
• Molecular Formula: C37H46N2O11
• Molecular Weight: 694.78 g/mol
• Exact Mass: 694.31
• IUPAC Name: methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
• SMILES: COC(=O)[C@](C)(CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-])NC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H46N2O11/c1-36(2,3)50-35(41)38-37(4,34(40)44-5)25-48-33-30(39(42)43)32(47-23-28-19-13-8-14-20-28)31(46-22-27-17-11-7-12-18-27)29(49-33)24-45-21-26-15-9-6-10-16-26/h6-20,29-33H,21-25H2,1-5H3,(H,38,41)/t29-,30-,31+,32-,33+,37+/m1/s1
• InChIKey: ZRMGTSZNLGIHOC-LKEQZNBESA-N
• XLogP: 5.22
• TPSA: 153.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.78
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate?

The IUPAC name of methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate (CID 46868621) is methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate.

What is the SMILES notation for methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate?

The canonical SMILES for methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate is COC(=O)[C@](C)(CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1[N+](=O)[O-])NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate?

The InChIKey is ZRMGTSZNLGIHOC-LKEQZNBESA-N. The full InChI is InChI=1S/C37H46N2O11/c1-36(2,3)50-35(41)38-37(4,34(40)44-5)25-48-33-30(39(42)43)32(47-23-28-19-13-8-14-20-28)31(46-22-27-17-11-7-12-18-27)29(49-33)24-45-21-26-15-9-6-10-16-26/h6-20,29-33H,21-25H2,1-5H3,(H,38,41)/t29-,30-,31+,32-,33+,37+/m1/s1.

What are the key properties of methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate?

methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate has a molecular weight of 694.78 g/mol, XLogP of 5.22, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate is sourced from PubChem (CID 46868621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).