(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine

C37H58N2O5Si — CID 90662265

About (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine

(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine (PubChem CID 90662265) has the molecular formula C37H58N2O5Si and a molecular weight of 638.97 g/mol. Its IUPAC name is (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine.

Molecular Properties

• Compound Name: (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine
• PubChem CID: 90662265
• Molecular Formula: C37H58N2O5Si
• Molecular Weight: 638.97 g/mol
• Exact Mass: 638.41
• IUPAC Name: (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine
• SMILES: C1CCC(NC2CCCCC2)CC1.C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C25H35NO5Si.C12H23N/c1-18(21(22(27)28)26-23(29)30-24(2,3)4)31-32(25(5,6)7,19-14-10-8-11-15-19)20-16-12-9-13-17-20;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8-18,21H,1-7H3,(H,26,29)(H,27,28);11-13H,1-10H2/t18-,21+;/m1./s1
• InChIKey: KNBMLDQTPPKPAZ-WKOQGQMTSA-N
• XLogP: 7.17
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.97
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine?

The IUPAC name of (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine (CID 90662265) is (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine.

What is the SMILES notation for (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine?

The canonical SMILES for (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine is C1CCC(NC2CCCCC2)CC1.C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine?

The InChIKey is KNBMLDQTPPKPAZ-WKOQGQMTSA-N. The full InChI is InChI=1S/C25H35NO5Si.C12H23N/c1-18(21(22(27)28)26-23(29)30-24(2,3)4)31-32(25(5,6)7,19-14-10-8-11-15-19)20-16-12-9-13-17-20;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8-18,21H,1-7H3,(H,26,29)(H,27,28);11-13H,1-10H2/t18-,21+;/m1./s1.

What are the key properties of (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine?

(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine has a molecular weight of 638.97 g/mol, XLogP of 7.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine is sourced from PubChem (CID 90662265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).