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

C30H31N3O7 — CID 171782503

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

benzyl (2S)-2-[[2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetyl]amino]propanoate (PubChem CID 171782503) has the molecular formula C30H31N3O7 and a molecular weight of 545.59 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetyl]amino]propanoate
• PubChem CID: 171782503
• Molecular Formula: C30H31N3O7
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.22
• IUPAC Name: benzyl (2S)-2-[[2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetyl]amino]propanoate
• SMILES: C[C@H](NC(=O)COCNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H31N3O7/c1-20(29(36)39-16-21-9-3-2-4-10-21)33-28(35)18-38-19-32-27(34)15-31-30(37)40-17-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h2-14,20,26H,15-19H2,1H3,(H,31,37)(H,32,34)(H,33,35)/t20-/m0/s1
• InChIKey: XGDSKMKDRDYNRX-FQEVSTJZSA-N
• XLogP: 2.86
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl (2S)-2-[[2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetyl]amino]propanoate (CID 171782503) is benzyl (2S)-2-[[2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetyl]amino]propanoate.

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

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

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

The InChIKey is XGDSKMKDRDYNRX-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H31N3O7/c1-20(29(36)39-16-21-9-3-2-4-10-21)33-28(35)18-38-19-32-27(34)15-31-30(37)40-17-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h2-14,20,26H,15-19H2,1H3,(H,31,37)(H,32,34)(H,33,35)/t20-/m0/s1.

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

benzyl (2S)-2-[[2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetyl]amino]propanoate has a molecular weight of 545.59 g/mol, XLogP of 2.86, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetyl]amino]propanoate is sourced from PubChem (CID 171782503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).