(4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate

C50H48N2O6S — CID 59625103

About (4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate

(4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate (PubChem CID 59625103) has the molecular formula C50H48N2O6S and a molecular weight of 805.01 g/mol. Its IUPAC name is (4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate.

Molecular Properties

• Compound Name: (4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate
• PubChem CID: 59625103
• Molecular Formula: C50H48N2O6S
• Molecular Weight: 805.01 g/mol
• Exact Mass: 804.32
• IUPAC Name: (4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate
• SMILES: CCOc1ccc(COC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](CC)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C50H48N2O6S/c1-3-45(52-49(55)58-33-44-42-26-16-14-24-40(42)41-25-15-17-27-43(41)44)47(53)51-46(48(54)57-32-35-28-30-39(31-29-35)56-4-2)34-59-50(36-18-8-5-9-19-36,37-20-10-6-11-21-37)38-22-12-7-13-23-38/h5-31,44-46H,3-4,32-34H2,1-2H3,(H,51,53)(H,52,55)/t45-,46-/m0/s1
• InChIKey: DMAPMFBQJVWFES-ZYBCLOSLSA-N
• XLogP: 9.66
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.01
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate?

The IUPAC name of (4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate (CID 59625103) is (4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate.

What is the SMILES notation for (4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate?

The canonical SMILES for (4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate is CCOc1ccc(COC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](CC)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of (4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate?

The InChIKey is DMAPMFBQJVWFES-ZYBCLOSLSA-N. The full InChI is InChI=1S/C50H48N2O6S/c1-3-45(52-49(55)58-33-44-42-26-16-14-24-40(42)41-25-15-17-27-43(41)44)47(53)51-46(48(54)57-32-35-28-30-39(31-29-35)56-4-2)34-59-50(36-18-8-5-9-19-36,37-20-10-6-11-21-37)38-22-12-7-13-23-38/h5-31,44-46H,3-4,32-34H2,1-2H3,(H,51,53)(H,52,55)/t45-,46-/m0/s1.

What are the key properties of (4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate?

(4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate has a molecular weight of 805.01 g/mol, XLogP of 9.66, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate is sourced from PubChem (CID 59625103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).