methyl (2R)-5-[methyl-[(2S,3R)-1-oxo-3-phenylmethoxy-1-(2-trimethylsilylethoxy)butan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C28H46N2O8Si — CID 10769327

About methyl (2R)-5-[methyl-[(2S,3R)-1-oxo-3-phenylmethoxy-1-(2-trimethylsilylethoxy)butan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

methyl (2R)-5-[methyl-[(2S,3R)-1-oxo-3-phenylmethoxy-1-(2-trimethylsilylethoxy)butan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 10769327) has the molecular formula C28H46N2O8Si and a molecular weight of 566.77 g/mol. Its IUPAC name is methyl (2R)-5-[methyl-[(2S,3R)-1-oxo-3-phenylmethoxy-1-(2-trimethylsilylethoxy)butan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2R)-5-[methyl-[(2S,3R)-1-oxo-3-phenylmethoxy-1-(2-trimethylsilylethoxy)butan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• PubChem CID: 10769327
• Molecular Formula: C28H46N2O8Si
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.30
• IUPAC Name: methyl (2R)-5-[methyl-[(2S,3R)-1-oxo-3-phenylmethoxy-1-(2-trimethylsilylethoxy)butan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• SMILES: COC(=O)[C@@H](CCC(=O)N(C)[C@H](C(=O)OCC[Si](C)(C)C)[C@@H](C)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H46N2O8Si/c1-20(37-19-21-13-11-10-12-14-21)24(26(33)36-17-18-39(7,8)9)30(5)23(31)16-15-22(25(32)35-6)29-27(34)38-28(2,3)4/h10-14,20,22,24H,15-19H2,1-9H3,(H,29,34)/t20-,22-,24+/m1/s1
• InChIKey: DREFBXLDTRQMSA-BKULYWANSA-N
• XLogP: 4.15
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-[methyl-[(2S,3R)-1-oxo-3-phenylmethoxy-1-(2-trimethylsilylethoxy)butan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The IUPAC name of methyl (2R)-5-[methyl-[(2S,3R)-1-oxo-3-phenylmethoxy-1-(2-trimethylsilylethoxy)butan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 10769327) is methyl (2R)-5-[methyl-[(2S,3R)-1-oxo-3-phenylmethoxy-1-(2-trimethylsilylethoxy)butan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

What is the SMILES notation for methyl (2R)-5-[methyl-[(2S,3R)-1-oxo-3-phenylmethoxy-1-(2-trimethylsilylethoxy)butan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The canonical SMILES for methyl (2R)-5-[methyl-[(2S,3R)-1-oxo-3-phenylmethoxy-1-(2-trimethylsilylethoxy)butan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is COC(=O)[C@@H](CCC(=O)N(C)[C@H](C(=O)OCC[Si](C)(C)C)[C@@H](C)OCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2R)-5-[methyl-[(2S,3R)-1-oxo-3-phenylmethoxy-1-(2-trimethylsilylethoxy)butan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The InChIKey is DREFBXLDTRQMSA-BKULYWANSA-N. The full InChI is InChI=1S/C28H46N2O8Si/c1-20(37-19-21-13-11-10-12-14-21)24(26(33)36-17-18-39(7,8)9)30(5)23(31)16-15-22(25(32)35-6)29-27(34)38-28(2,3)4/h10-14,20,22,24H,15-19H2,1-9H3,(H,29,34)/t20-,22-,24+/m1/s1.

What are the key properties of methyl (2R)-5-[methyl-[(2S,3R)-1-oxo-3-phenylmethoxy-1-(2-trimethylsilylethoxy)butan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

methyl (2R)-5-[methyl-[(2S,3R)-1-oxo-3-phenylmethoxy-1-(2-trimethylsilylethoxy)butan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 566.77 g/mol, XLogP of 4.15, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-5-[methyl-[(2S,3R)-1-oxo-3-phenylmethoxy-1-(2-trimethylsilylethoxy)butan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 10769327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).