benzyl (2S,3R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-hydroxy-4-oxo-4-(tritylamino)butanoate

C46H40N2O6 — CID 172766947

About benzyl (2S,3R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-hydroxy-4-oxo-4-(tritylamino)butanoate

benzyl (2S,3R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-hydroxy-4-oxo-4-(tritylamino)butanoate (PubChem CID 172766947) has the molecular formula C46H40N2O6 and a molecular weight of 716.83 g/mol. Its IUPAC name is benzyl (2S,3R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-hydroxy-4-oxo-4-(tritylamino)butanoate.

Molecular Properties

• Compound Name: benzyl (2S,3R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-hydroxy-4-oxo-4-(tritylamino)butanoate
• PubChem CID: 172766947
• Molecular Formula: C46H40N2O6
• Molecular Weight: 716.83 g/mol
• Exact Mass: 716.29
• IUPAC Name: benzyl (2S,3R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-hydroxy-4-oxo-4-(tritylamino)butanoate
• SMILES: CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)OCc1ccccc1)[C@@H](O)C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C46H40N2O6/c1-48(45(52)54-31-40-38-28-16-14-26-36(38)37-27-15-17-29-39(37)40)41(44(51)53-30-32-18-6-2-7-19-32)42(49)43(50)47-46(33-20-8-3-9-21-33,34-22-10-4-11-23-34)35-24-12-5-13-25-35/h2-29,40-42,49H,30-31H2,1H3,(H,47,50)/t41-,42+/m0/s1
• InChIKey: MLAQWKGKMWNZAN-ACEXITHZSA-N
• XLogP: 7.45
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.83
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-hydroxy-4-oxo-4-(tritylamino)butanoate?

The IUPAC name of benzyl (2S,3R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-hydroxy-4-oxo-4-(tritylamino)butanoate (CID 172766947) is benzyl (2S,3R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-hydroxy-4-oxo-4-(tritylamino)butanoate.

What is the SMILES notation for benzyl (2S,3R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-hydroxy-4-oxo-4-(tritylamino)butanoate?

The canonical SMILES for benzyl (2S,3R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-hydroxy-4-oxo-4-(tritylamino)butanoate is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)OCc1ccccc1)[C@@H](O)C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of benzyl (2S,3R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-hydroxy-4-oxo-4-(tritylamino)butanoate?

The InChIKey is MLAQWKGKMWNZAN-ACEXITHZSA-N. The full InChI is InChI=1S/C46H40N2O6/c1-48(45(52)54-31-40-38-28-16-14-26-36(38)37-27-15-17-29-39(37)40)41(44(51)53-30-32-18-6-2-7-19-32)42(49)43(50)47-46(33-20-8-3-9-21-33,34-22-10-4-11-23-34)35-24-12-5-13-25-35/h2-29,40-42,49H,30-31H2,1H3,(H,47,50)/t41-,42+/m0/s1.

What are the key properties of benzyl (2S,3R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-hydroxy-4-oxo-4-(tritylamino)butanoate?

benzyl (2S,3R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-hydroxy-4-oxo-4-(tritylamino)butanoate has a molecular weight of 716.83 g/mol, XLogP of 7.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-hydroxy-4-oxo-4-(tritylamino)butanoate is sourced from PubChem (CID 172766947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).