methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate

C47H41N3O7S — CID 46842149

About methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate

methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate (PubChem CID 46842149) has the molecular formula C47H41N3O7S and a molecular weight of 791.93 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate
• PubChem CID: 46842149
• Molecular Formula: C47H41N3O7S
• Molecular Weight: 791.93 g/mol
• Exact Mass: 791.27
• IUPAC Name: methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate
• SMILES: COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C47H41N3O7S/c1-56-45(52)42(29-32-25-27-36(28-26-32)50(54)55)48-44(51)43(49-46(53)57-30-41-39-23-13-11-21-37(39)38-22-12-14-24-40(38)41)31-58-47(33-15-5-2-6-16-33,34-17-7-3-8-18-34)35-19-9-4-10-20-35/h2-28,41-43H,29-31H2,1H3,(H,48,51)(H,49,53)/t42-,43-/m0/s1
• InChIKey: PFAJXAZGDJBMHS-MJPWBCPGSA-N
• XLogP: 8.43
• TPSA: 136.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.93
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate?

The IUPAC name of methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate (CID 46842149) is methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate?

The canonical SMILES for methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate is COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate?

The InChIKey is PFAJXAZGDJBMHS-MJPWBCPGSA-N. The full InChI is InChI=1S/C47H41N3O7S/c1-56-45(52)42(29-32-25-27-36(28-26-32)50(54)55)48-44(51)43(49-46(53)57-30-41-39-23-13-11-21-37(39)38-22-12-14-24-40(38)41)31-58-47(33-15-5-2-6-16-33,34-17-7-3-8-18-34)35-19-9-4-10-20-35/h2-28,41-43H,29-31H2,1H3,(H,48,51)(H,49,53)/t42-,43-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate?

methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate has a molecular weight of 791.93 g/mol, XLogP of 8.43, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 46842149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).