3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid

C44H41N3O7 — CID 155885463

About 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid

3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid (PubChem CID 155885463) has the molecular formula C44H41N3O7 and a molecular weight of 723.83 g/mol. Its IUPAC name is 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
• PubChem CID: 155885463
• Molecular Formula: C44H41N3O7
• Molecular Weight: 723.83 g/mol
• Exact Mass: 723.29
• IUPAC Name: 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
• SMILES: CC1(C)OCC(C(=O)O)N1C(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C44H41N3O7/c1-43(2)47(38(28-54-43)41(50)51)40(49)37(45-42(52)53-27-36-34-24-14-12-22-32(34)33-23-13-15-25-35(33)36)26-39(48)46-44(29-16-6-3-7-17-29,30-18-8-4-9-19-30)31-20-10-5-11-21-31/h3-25,36-38H,26-28H2,1-2H3,(H,45,52)(H,46,48)(H,50,51)/t37-,38?/m0/s1
• InChIKey: CURRWEJPHUVJFC-AIQPRDSRSA-N
• XLogP: 6.44
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.83
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
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 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid?

The IUPAC name of 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid (CID 155885463) is 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid.

What is the SMILES notation for 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid?

The canonical SMILES for 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid is CC1(C)OCC(C(=O)O)N1C(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid?

The InChIKey is CURRWEJPHUVJFC-AIQPRDSRSA-N. The full InChI is InChI=1S/C44H41N3O7/c1-43(2)47(38(28-54-43)41(50)51)40(49)37(45-42(52)53-27-36-34-24-14-12-22-32(34)33-23-13-15-25-35(33)36)26-39(48)46-44(29-16-6-3-7-17-29,30-18-8-4-9-19-30)31-20-10-5-11-21-31/h3-25,36-38H,26-28H2,1-2H3,(H,45,52)(H,46,48)(H,50,51)/t37-,38?/m0/s1.

What are the key properties of 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid?

3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 723.83 g/mol, XLogP of 6.44, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 155885463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).