benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate

C28H28N2O6 — CID 169224942

About benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate

benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate (PubChem CID 169224942) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate
• PubChem CID: 169224942
• Molecular Formula: C28H28N2O6
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.19
• IUPAC Name: benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate
• SMILES: C[C@H](OCNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H28N2O6/c1-19(27(32)34-16-20-9-3-2-4-10-20)36-18-30-26(31)15-29-28(33)35-17-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)25/h2-14,19,25H,15-18H2,1H3,(H,29,33)(H,30,31)/t19-/m0/s1
• InChIKey: RFIHUFAMKXCWDJ-IBGZPJMESA-N
• XLogP: 3.75
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate?

The IUPAC name of benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate (CID 169224942) is benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate is C[C@H](OCNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate?

The InChIKey is RFIHUFAMKXCWDJ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28N2O6/c1-19(27(32)34-16-20-9-3-2-4-10-20)36-18-30-26(31)15-29-28(33)35-17-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)25/h2-14,19,25H,15-18H2,1H3,(H,29,33)(H,30,31)/t19-/m0/s1.

What are the key properties of benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate?

benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate has a molecular weight of 488.54 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate is sourced from PubChem (CID 169224942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).