methyl (2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H39NO6SSi — CID 10238602

About methyl (2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10238602) has the molecular formula C21H39NO6SSi and a molecular weight of 461.70 g/mol. Its IUPAC name is methyl (2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 10238602
• Molecular Formula: C21H39NO6SSi
• Molecular Weight: 461.70 g/mol
• Exact Mass: 461.23
• IUPAC Name: methyl (2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](CS[C@H]1CC(=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H39NO6SSi/c1-20(2,3)27-19(25)22-15(18(24)26-7)13-29-17-12-14(23)10-11-16(17)28-30(8,9)21(4,5)6/h15-17H,10-13H2,1-9H3,(H,22,25)/t15-,16-,17-/m0/s1
• InChIKey: YOFZNINTOIXMLM-ULQDDVLXSA-N
• XLogP: 4.30
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.70
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10238602) is methyl (2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CS[C@H]1CC(=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is YOFZNINTOIXMLM-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H39NO6SSi/c1-20(2,3)27-19(25)22-15(18(24)26-7)13-29-17-12-14(23)10-11-16(17)28-30(8,9)21(4,5)6/h15-17H,10-13H2,1-9H3,(H,22,25)/t15-,16-,17-/m0/s1.

What are the key properties of methyl (2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 461.70 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10238602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).