ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-nitrophenyl)sulfonylamino]pentanoate

C24H41N3O9SSi — CID 25112538

About ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-nitrophenyl)sulfonylamino]pentanoate

ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-nitrophenyl)sulfonylamino]pentanoate (PubChem CID 25112538) has the molecular formula C24H41N3O9SSi and a molecular weight of 575.76 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-nitrophenyl)sulfonylamino]pentanoate.

Molecular Properties

• Compound Name: ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-nitrophenyl)sulfonylamino]pentanoate
• PubChem CID: 25112538
• Molecular Formula: C24H41N3O9SSi
• Molecular Weight: 575.76 g/mol
• Exact Mass: 575.23
• IUPAC Name: ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-nitrophenyl)sulfonylamino]pentanoate
• SMILES: CCOC(=O)[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H](CCNC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H41N3O9SSi/c1-10-34-21(28)20(26-37(32,33)19-14-12-11-13-17(19)27(30)31)18(36-38(8,9)24(5,6)7)15-16-25-22(29)35-23(2,3)4/h11-14,18,20,26H,10,15-16H2,1-9H3,(H,25,29)/t18-,20-/m0/s1
• InChIKey: ROJWRHIDPHFGCZ-ICSRJNTNSA-N
• XLogP: 4.11
• TPSA: 163.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.76
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-nitrophenyl)sulfonylamino]pentanoate?

The IUPAC name of ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-nitrophenyl)sulfonylamino]pentanoate (CID 25112538) is ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-nitrophenyl)sulfonylamino]pentanoate.

What is the SMILES notation for ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-nitrophenyl)sulfonylamino]pentanoate?

The canonical SMILES for ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-nitrophenyl)sulfonylamino]pentanoate is CCOC(=O)[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H](CCNC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-nitrophenyl)sulfonylamino]pentanoate?

The InChIKey is ROJWRHIDPHFGCZ-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H41N3O9SSi/c1-10-34-21(28)20(26-37(32,33)19-14-12-11-13-17(19)27(30)31)18(36-38(8,9)24(5,6)7)15-16-25-22(29)35-23(2,3)4/h11-14,18,20,26H,10,15-16H2,1-9H3,(H,25,29)/t18-,20-/m0/s1.

What are the key properties of ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-nitrophenyl)sulfonylamino]pentanoate?

ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-nitrophenyl)sulfonylamino]pentanoate has a molecular weight of 575.76 g/mol, XLogP of 4.11, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-nitrophenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 25112538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).