(2S,4S)-2-(butoxycarbonylamino)-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoic acid

C26H51NO5Si — CID 70065877

About (2S,4S)-2-(butoxycarbonylamino)-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoic acid

(2S,4S)-2-(butoxycarbonylamino)-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoic acid (PubChem CID 70065877) has the molecular formula C26H51NO5Si and a molecular weight of 485.78 g/mol. Its IUPAC name is (2S,4S)-2-(butoxycarbonylamino)-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoic acid.

Molecular Properties

• Compound Name: (2S,4S)-2-(butoxycarbonylamino)-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoic acid
• PubChem CID: 70065877
• Molecular Formula: C26H51NO5Si
• Molecular Weight: 485.78 g/mol
• Exact Mass: 485.35
• IUPAC Name: (2S,4S)-2-(butoxycarbonylamino)-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoic acid
• SMILES: CCCCOC(=O)N[C@](C[C@H](CCC1CCCCC1)O[Si](C)(C)C(C)(C)C)(C(=O)O)C(C)C
• InChI: InChI=1S/C26H51NO5Si/c1-9-10-18-31-24(30)27-26(20(2)3,23(28)29)19-22(32-33(7,8)25(4,5)6)17-16-21-14-12-11-13-15-21/h20-22H,9-19H2,1-8H3,(H,27,30)(H,28,29)/t22-,26-/m0/s1
• InChIKey: WIMVQSUKOJLTTQ-NVQXNPDNSA-N
• XLogP: 7.13
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.78
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(butoxycarbonylamino)-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoic acid?

The IUPAC name of (2S,4S)-2-(butoxycarbonylamino)-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoic acid (CID 70065877) is (2S,4S)-2-(butoxycarbonylamino)-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoic acid.

What is the SMILES notation for (2S,4S)-2-(butoxycarbonylamino)-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoic acid?

The canonical SMILES for (2S,4S)-2-(butoxycarbonylamino)-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoic acid is CCCCOC(=O)N[C@](C[C@H](CCC1CCCCC1)O[Si](C)(C)C(C)(C)C)(C(=O)O)C(C)C.

What is the InChIKey of (2S,4S)-2-(butoxycarbonylamino)-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoic acid?

The InChIKey is WIMVQSUKOJLTTQ-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H51NO5Si/c1-9-10-18-31-24(30)27-26(20(2)3,23(28)29)19-22(32-33(7,8)25(4,5)6)17-16-21-14-12-11-13-15-21/h20-22H,9-19H2,1-8H3,(H,27,30)(H,28,29)/t22-,26-/m0/s1.

What are the key properties of (2S,4S)-2-(butoxycarbonylamino)-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoic acid?

(2S,4S)-2-(butoxycarbonylamino)-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoic acid has a molecular weight of 485.78 g/mol, XLogP of 7.13, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-(butoxycarbonylamino)-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoic acid is sourced from PubChem (CID 70065877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).