[ditert-butyl(octadecyl)silyl] (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate

C44H74N2O3Si — CID 155614679

About [ditert-butyl(octadecyl)silyl] (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate

[ditert-butyl(octadecyl)silyl] (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 155614679) has the molecular formula C44H74N2O3Si and a molecular weight of 707.17 g/mol. Its IUPAC name is [ditert-butyl(octadecyl)silyl] (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [ditert-butyl(octadecyl)silyl] (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 155614679
• Molecular Formula: C44H74N2O3Si
• Molecular Weight: 707.17 g/mol
• Exact Mass: 706.55
• IUPAC Name: [ditert-butyl(octadecyl)silyl] (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CCCCCCCCCCCCCCCCCC[Si](OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C44H74N2O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-34-50(43(2,3)4,44(5,6)7)49-42(48)40(36-38-32-27-24-28-33-38)46-41(47)39(45)35-37-30-25-23-26-31-37/h23-28,30-33,39-40H,8-22,29,34-36,45H2,1-7H3,(H,46,47)/t39-,40-/m0/s1
• InChIKey: VOPXZOZFHWGCER-ZAQUEYBZSA-N
• XLogP: 11.63
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.17
LogP ≤ 5	11.63
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 [ditert-butyl(octadecyl)silyl] (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of [ditert-butyl(octadecyl)silyl] (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate (CID 155614679) is [ditert-butyl(octadecyl)silyl] (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for [ditert-butyl(octadecyl)silyl] (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for [ditert-butyl(octadecyl)silyl] (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate is CCCCCCCCCCCCCCCCCC[Si](OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)(C(C)(C)C)C(C)(C)C.

What is the InChIKey of [ditert-butyl(octadecyl)silyl] (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is VOPXZOZFHWGCER-ZAQUEYBZSA-N. The full InChI is InChI=1S/C44H74N2O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-34-50(43(2,3)4,44(5,6)7)49-42(48)40(36-38-32-27-24-28-33-38)46-41(47)39(45)35-37-30-25-23-26-31-37/h23-28,30-33,39-40H,8-22,29,34-36,45H2,1-7H3,(H,46,47)/t39-,40-/m0/s1.

What are the key properties of [ditert-butyl(octadecyl)silyl] (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate?

[ditert-butyl(octadecyl)silyl] (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 707.17 g/mol, XLogP of 11.63, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [ditert-butyl(octadecyl)silyl] (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 155614679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).