S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate

C51H51NO9S — CID 102327333

About S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate

S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate (PubChem CID 102327333) has the molecular formula C51H51NO9S and a molecular weight of 854.03 g/mol. Its IUPAC name is S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate.

Molecular Properties

• Compound Name: S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate
• PubChem CID: 102327333
• Molecular Formula: C51H51NO9S
• Molecular Weight: 854.03 g/mol
• Exact Mass: 853.33
• IUPAC Name: S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate
• SMILES: O=C(N[C@@H](COC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)Sc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C51H51NO9S/c53-49(62-43-29-17-6-18-30-43)44(52-51(54)60-35-42-27-15-5-16-28-42)36-59-50-48(58-34-41-25-13-4-14-26-41)47(57-33-40-23-11-3-12-24-40)46(56-32-39-21-9-2-10-22-39)45(61-50)37-55-31-38-19-7-1-8-20-38/h1-30,44-48,50H,31-37H2,(H,52,54)/t44-,45+,46+,47-,48+,50?/m0/s1
• InChIKey: MZBVKLBRZXKPQK-BPXYYWLJSA-N
• XLogP: 9.31
• TPSA: 110.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.03
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate?

The IUPAC name of S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate (CID 102327333) is S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate.

What is the SMILES notation for S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate?

The canonical SMILES for S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate is O=C(N[C@@H](COC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)Sc1ccccc1)OCc1ccccc1.

What is the InChIKey of S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate?

The InChIKey is MZBVKLBRZXKPQK-BPXYYWLJSA-N. The full InChI is InChI=1S/C51H51NO9S/c53-49(62-43-29-17-6-18-30-43)44(52-51(54)60-35-42-27-15-5-16-28-42)36-59-50-48(58-34-41-25-13-4-14-26-41)47(57-33-40-23-11-3-12-24-40)46(56-32-39-21-9-2-10-22-39)45(61-50)37-55-31-38-19-7-1-8-20-38/h1-30,44-48,50H,31-37H2,(H,52,54)/t44-,45+,46+,47-,48+,50?/m0/s1.

What are the key properties of S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate?

S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate has a molecular weight of 854.03 g/mol, XLogP of 9.31, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate is sourced from PubChem (CID 102327333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).