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

C37H45NO9 — CID 71763601

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

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate (PubChem CID 71763601) has the molecular formula C37H45NO9 and a molecular weight of 647.77 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
• PubChem CID: 71763601
• Molecular Formula: C37H45NO9
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.31
• IUPAC Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
• SMILES: COC(=O)[C@H](CC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H45NO9/c1-37(2,3)47-36(41)38-29(35(40)42-4)20-21-30-32(39)34(45-24-28-18-12-7-13-19-28)33(44-23-27-16-10-6-11-17-27)31(46-30)25-43-22-26-14-8-5-9-15-26/h5-19,29-31,33-34H,20-25H2,1-4H3,(H,38,41)/t29-,30-,31+,33+,34+/m0/s1
• InChIKey: PAVOJJAXMBHVAP-IKVATAHOSA-N
• XLogP: 5.56
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate (CID 71763601) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate.

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

The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate is COC(=O)[C@H](CC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1=O)NC(=O)OC(C)(C)C.

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

The InChIKey is PAVOJJAXMBHVAP-IKVATAHOSA-N. The full InChI is InChI=1S/C37H45NO9/c1-37(2,3)47-36(41)38-29(35(40)42-4)20-21-30-32(39)34(45-24-28-18-12-7-13-19-28)33(44-23-27-16-10-6-11-17-27)31(46-30)25-43-22-26-14-8-5-9-15-26/h5-19,29-31,33-34H,20-25H2,1-4H3,(H,38,41)/t29-,30-,31+,33+,34+/m0/s1.

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

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate has a molecular weight of 647.77 g/mol, XLogP of 5.56, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate is sourced from PubChem (CID 71763601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).