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

C44H74N2O3Si — CID 155614679

IUPAC[ditert-butyl(octadecyl)silyl] (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCCC[Si](OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)(C(C)(C)C)C(C)(C)C
InChIInChI=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
InChIKeyVOPXZOZFHWGCER-ZAQUEYBZSA-N
MW707.17 g/mol
LogP11.63
Rot. Bonds25

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 CID155614679
Molecular FormulaC44H74N2O3Si
Molecular Weight707.17 g/mol
Exact Mass706.55
IUPAC Name[ditert-butyl(octadecyl)silyl] (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCCC[Si](OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)(C(C)(C)C)C(C)(C)C
InChIInChI=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
InChIKeyVOPXZOZFHWGCER-ZAQUEYBZSA-N
XLogP11.63
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.17
LogP ≤ 511.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).