[(2S)-3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl] (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate

C33H36N2O9 — CID 90069451

About [(2S)-3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl] (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate

[(2S)-3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl] (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (PubChem CID 90069451) has the molecular formula C33H36N2O9 and a molecular weight of 604.66 g/mol. Its IUPAC name is [(2S)-3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl] (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl] (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
• PubChem CID: 90069451
• Molecular Formula: C33H36N2O9
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.24
• IUPAC Name: [(2S)-3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl] (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
• SMILES: COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)O[C@@H](Cc2ccc(O)cc2)C(=O)[C@@]2(C)CO2)cc1
• InChI: InChI=1S/C33H36N2O9/c1-21(34-32(40)42-19-24-7-5-4-6-8-24)30(38)35-27(17-22-11-15-26(41-3)16-12-22)31(39)44-28(29(37)33(2)20-43-33)18-23-9-13-25(36)14-10-23/h4-16,21,27-28,36H,17-20H2,1-3H3,(H,34,40)(H,35,38)/t21-,27+,28+,33-/m1/s1
• InChIKey: YOFVFBMERKDSJX-RSWADZPISA-N
• XLogP: 3.26
• TPSA: 152.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl] (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?

The IUPAC name of [(2S)-3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl] (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (CID 90069451) is [(2S)-3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl] (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate.

What is the SMILES notation for [(2S)-3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl] (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?

The canonical SMILES for [(2S)-3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl] (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate is COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)O[C@@H](Cc2ccc(O)cc2)C(=O)[C@@]2(C)CO2)cc1.

What is the InChIKey of [(2S)-3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl] (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?

The InChIKey is YOFVFBMERKDSJX-RSWADZPISA-N. The full InChI is InChI=1S/C33H36N2O9/c1-21(34-32(40)42-19-24-7-5-4-6-8-24)30(38)35-27(17-22-11-15-26(41-3)16-12-22)31(39)44-28(29(37)33(2)20-43-33)18-23-9-13-25(36)14-10-23/h4-16,21,27-28,36H,17-20H2,1-3H3,(H,34,40)(H,35,38)/t21-,27+,28+,33-/m1/s1.

What are the key properties of [(2S)-3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl] (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?

[(2S)-3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl] (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate has a molecular weight of 604.66 g/mol, XLogP of 3.26, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl] (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 90069451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).