3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylsulfanyl]propanoic acid

C27H32N2O6S — CID 166490406

About 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylsulfanyl]propanoic acid

3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylsulfanyl]propanoic acid (PubChem CID 166490406) has the molecular formula C27H32N2O6S and a molecular weight of 512.63 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylsulfanyl]propanoic acid
• PubChem CID: 166490406
• Molecular Formula: C27H32N2O6S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.20
• IUPAC Name: 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylsulfanyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)N1CC(CSC(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)C1
• InChI: InChI=1S/C27H32N2O6S/c1-27(2,3)35-26(33)29-13-17(14-29)16-36-23(12-24(30)31)28-25(32)34-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22-23H,12-16H2,1-3H3,(H,28,32)(H,30,31)
• InChIKey: DRSMVAVJYKYIMR-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	4.93
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 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylsulfanyl]propanoic acid?

The IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylsulfanyl]propanoic acid (CID 166490406) is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylsulfanyl]propanoic acid.

What is the SMILES notation for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylsulfanyl]propanoic acid?

The canonical SMILES for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylsulfanyl]propanoic acid is CC(C)(C)OC(=O)N1CC(CSC(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)C1.

What is the InChIKey of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylsulfanyl]propanoic acid?

The InChIKey is DRSMVAVJYKYIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6S/c1-27(2,3)35-26(33)29-13-17(14-29)16-36-23(12-24(30)31)28-25(32)34-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22-23H,12-16H2,1-3H3,(H,28,32)(H,30,31).

What are the key properties of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylsulfanyl]propanoic acid?

3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylsulfanyl]propanoic acid has a molecular weight of 512.63 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 166490406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).