3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C31H28N2O8 — CID 168536964

About 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 168536964) has the molecular formula C31H28N2O8 and a molecular weight of 556.57 g/mol. Its IUPAC name is 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 168536964
• Molecular Formula: C31H28N2O8
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.18
• IUPAC Name: 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CC1(C)OC(=O)C(=CNc2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)C(=O)O1
• InChI: InChI=1S/C31H28N2O8/c1-31(2)40-28(36)24(29(37)41-31)16-32-19-13-11-18(12-14-19)15-26(27(34)35)33-30(38)39-17-25-22-9-5-3-7-20(22)21-8-4-6-10-23(21)25/h3-14,16,25-26,32H,15,17H2,1-2H3,(H,33,38)(H,34,35)
• InChIKey: DHBXVELBVBKZDD-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 168536964) is 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC1(C)OC(=O)C(=CNc2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)C(=O)O1.

What is the InChIKey of 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is DHBXVELBVBKZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O8/c1-31(2)40-28(36)24(29(37)41-31)16-32-19-13-11-18(12-14-19)15-26(27(34)35)33-30(38)39-17-25-22-9-5-3-7-20(22)21-8-4-6-10-23(21)25/h3-14,16,25-26,32H,15,17H2,1-2H3,(H,33,38)(H,34,35).

What are the key properties of 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 556.57 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 168536964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).