oxan-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoate

C32H41NO8 — CID 156903462

About oxan-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoate

oxan-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoate (PubChem CID 156903462) has the molecular formula C32H41NO8 and a molecular weight of 567.68 g/mol. Its IUPAC name is oxan-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoate.

Molecular Properties

• Compound Name: oxan-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoate
• PubChem CID: 156903462
• Molecular Formula: C32H41NO8
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.28
• IUPAC Name: oxan-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoate
• SMILES: C[C@@H](CCOC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC1CCCCO1)OC1CCCCO1
• InChI: InChI=1S/C32H41NO8/c1-22(40-29-14-6-8-17-37-29)16-19-36-21-28(31(34)41-30-15-7-9-18-38-30)33-32(35)39-20-27-25-12-4-2-10-23(25)24-11-3-5-13-26(24)27/h2-5,10-13,22,27-30H,6-9,14-21H2,1H3,(H,33,35)/t22-,28-,29?,30?/m0/s1
• InChIKey: IBVPXAIHOUXQGW-UQQYZXGISA-N
• XLogP: 5.30
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoate?

The IUPAC name of oxan-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoate (CID 156903462) is oxan-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoate.

What is the SMILES notation for oxan-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoate?

The canonical SMILES for oxan-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoate is C[C@@H](CCOC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC1CCCCO1)OC1CCCCO1.

What is the InChIKey of oxan-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoate?

The InChIKey is IBVPXAIHOUXQGW-UQQYZXGISA-N. The full InChI is InChI=1S/C32H41NO8/c1-22(40-29-14-6-8-17-37-29)16-19-36-21-28(31(34)41-30-15-7-9-18-38-30)33-32(35)39-20-27-25-12-4-2-10-23(25)24-11-3-5-13-26(24)27/h2-5,10-13,22,27-30H,6-9,14-21H2,1H3,(H,33,35)/t22-,28-,29?,30?/m0/s1.

What are the key properties of oxan-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoate?

oxan-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoate has a molecular weight of 567.68 g/mol, XLogP of 5.30, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoate is sourced from PubChem (CID 156903462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).