2-[9H-fluoren-9-ylmethoxycarbonyl(oxan-2-yl)amino]-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoic acid

C32H41NO8 — CID 166790046

About 2-[9H-fluoren-9-ylmethoxycarbonyl(oxan-2-yl)amino]-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoic acid

2-[9H-fluoren-9-ylmethoxycarbonyl(oxan-2-yl)amino]-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoic acid (PubChem CID 166790046) has the molecular formula C32H41NO8 and a molecular weight of 567.68 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl(oxan-2-yl)amino]-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[9H-fluoren-9-ylmethoxycarbonyl(oxan-2-yl)amino]-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoic acid
• PubChem CID: 166790046
• Molecular Formula: C32H41NO8
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.28
• IUPAC Name: 2-[9H-fluoren-9-ylmethoxycarbonyl(oxan-2-yl)amino]-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoic acid
• SMILES: C[C@@H](CCOCC(C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CCCCO1)OC1CCCCO1
• InChI: InChI=1S/C32H41NO8/c1-22(41-30-15-7-9-18-39-30)16-19-37-21-28(31(34)35)33(29-14-6-8-17-38-29)32(36)40-20-27-25-12-4-2-10-23(25)24-11-3-5-13-26(24)27/h2-5,10-13,22,27-30H,6-9,14-21H2,1H3,(H,34,35)/t22-,28?,29?,30?/m0/s1
• InChIKey: FRZCCLZOHVDDPG-KSUPDGPASA-N
• XLogP: 5.56
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(oxan-2-yl)amino]-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoic acid?

The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(oxan-2-yl)amino]-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoic acid (CID 166790046) is 2-[9H-fluoren-9-ylmethoxycarbonyl(oxan-2-yl)amino]-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoic acid.

What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl(oxan-2-yl)amino]-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoic acid?

The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl(oxan-2-yl)amino]-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoic acid is C[C@@H](CCOCC(C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CCCCO1)OC1CCCCO1.

What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl(oxan-2-yl)amino]-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoic acid?

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

What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl(oxan-2-yl)amino]-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoic acid?

2-[9H-fluoren-9-ylmethoxycarbonyl(oxan-2-yl)amino]-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoic acid has a molecular weight of 567.68 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9H-fluoren-9-ylmethoxycarbonyl(oxan-2-yl)amino]-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoic acid is sourced from PubChem (CID 166790046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).