5-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C23H40N2O5Si — CID 174983891

About 5-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

5-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 174983891) has the molecular formula C23H40N2O5Si and a molecular weight of 452.67 g/mol. Its IUPAC name is 5-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• PubChem CID: 174983891
• Molecular Formula: C23H40N2O5Si
• Molecular Weight: 452.67 g/mol
• Exact Mass: 452.27
• IUPAC Name: 5-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• SMILES: CC(CC(Cc1ccc(O[Si](C)(C)C(C)(C)C)c(N)c1)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C23H40N2O5Si/c1-15(20(26)27)12-17(25-21(28)29-22(2,3)4)13-16-10-11-19(18(24)14-16)30-31(8,9)23(5,6)7/h10-11,14-15,17H,12-13,24H2,1-9H3,(H,25,28)(H,26,27)
• InChIKey: KJPZVFYHHGPVOR-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 110.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.67
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The IUPAC name of 5-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 174983891) is 5-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

What is the SMILES notation for 5-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The canonical SMILES for 5-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(CC(Cc1ccc(O[Si](C)(C)C(C)(C)C)c(N)c1)NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 5-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The InChIKey is KJPZVFYHHGPVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O5Si/c1-15(20(26)27)12-17(25-21(28)29-22(2,3)4)13-16-10-11-19(18(24)14-16)30-31(8,9)23(5,6)7/h10-11,14-15,17H,12-13,24H2,1-9H3,(H,25,28)(H,26,27).

What are the key properties of 5-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

5-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 452.67 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 174983891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).