(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

C24H47NO5Si — CID 11662531

About (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (PubChem CID 11662531) has the molecular formula C24H47NO5Si and a molecular weight of 457.73 g/mol. Its IUPAC name is (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

Molecular Properties

• Compound Name: (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
• PubChem CID: 11662531
• Molecular Formula: C24H47NO5Si
• Molecular Weight: 457.73 g/mol
• Exact Mass: 457.32
• IUPAC Name: (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
• SMILES: CC(C)=CC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O
• InChI: InChI=1S/C24H47NO5Si/c1-16(2)13-14-18(21(26)27)15-19(30-31(11,12)24(8,9)10)20(17(3)4)25-22(28)29-23(5,6)7/h13,17-20H,14-15H2,1-12H3,(H,25,28)(H,26,27)/t18-,19+,20+/m1/s1
• InChIKey: AOZFBNWGXZFXME-AABGKKOBSA-N
• XLogP: 6.37
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.73
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?

The IUPAC name of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (CID 11662531) is (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

What is the SMILES notation for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?

The canonical SMILES for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is CC(C)=CC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O.

What is the InChIKey of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?

The InChIKey is AOZFBNWGXZFXME-AABGKKOBSA-N. The full InChI is InChI=1S/C24H47NO5Si/c1-16(2)13-14-18(21(26)27)15-19(30-31(11,12)24(8,9)10)20(17(3)4)25-22(28)29-23(5,6)7/h13,17-20H,14-15H2,1-12H3,(H,25,28)(H,26,27)/t18-,19+,20+/m1/s1.

What are the key properties of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?

(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid has a molecular weight of 457.73 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is sourced from PubChem (CID 11662531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).