trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate

C43H42N2O6 — CID 175747686

About trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate

trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate (PubChem CID 175747686) has the molecular formula C43H42N2O6 and a molecular weight of 682.82 g/mol. Its IUPAC name is trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate.

Molecular Properties

• Compound Name: trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
• PubChem CID: 175747686
• Molecular Formula: C43H42N2O6
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.30
• IUPAC Name: trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
• SMILES: CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H42N2O6/c1-42(2,3)50-29-38(45-41(48)49-28-37-35-25-15-13-23-33(35)34-24-14-16-26-36(34)37)40(47)44-27-39(46)51-43(30-17-7-4-8-18-30,31-19-9-5-10-20-31)32-21-11-6-12-22-32/h4-26,37-38H,27-29H2,1-3H3,(H,44,47)(H,45,48)/t38-/m0/s1
• InChIKey: GPEPVYMXJCBYDT-LHEWISCISA-N
• XLogP: 7.36
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	7.36
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 trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate?

The IUPAC name of trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate (CID 175747686) is trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate.

What is the SMILES notation for trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate?

The canonical SMILES for trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate is CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate?

The InChIKey is GPEPVYMXJCBYDT-LHEWISCISA-N. The full InChI is InChI=1S/C43H42N2O6/c1-42(2,3)50-29-38(45-41(48)49-28-37-35-25-15-13-23-33(35)34-24-14-16-26-36(34)37)40(47)44-27-39(46)51-43(30-17-7-4-8-18-30,31-19-9-5-10-20-31)32-21-11-6-12-22-32/h4-26,37-38H,27-29H2,1-3H3,(H,44,47)(H,45,48)/t38-/m0/s1.

What are the key properties of trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate?

trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate has a molecular weight of 682.82 g/mol, XLogP of 7.36, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate is sourced from PubChem (CID 175747686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).