2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid

C26H30IN3O7 — CID 166644004

About 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid

2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid (PubChem CID 166644004) has the molecular formula C26H30IN3O7 and a molecular weight of 623.44 g/mol. Its IUPAC name is 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid
• PubChem CID: 166644004
• Molecular Formula: C26H30IN3O7
• Molecular Weight: 623.44 g/mol
• Exact Mass: 623.11
• IUPAC Name: 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid
• SMILES: CC(C)(C)OC(=O)NCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(I)C(=O)O
• InChI: InChI=1S/C26H30IN3O7/c1-25(2,3)37-23(34)28-13-20(21(31)30-26(4,27)22(32)33)29-24(35)36-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,13-14H2,1-4H3,(H,28,34)(H,29,35)(H,30,31)(H,32,33)
• InChIKey: NEYPRUZPVDZMTC-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.44
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid?

The IUPAC name of 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid (CID 166644004) is 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid.

What is the SMILES notation for 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid?

The canonical SMILES for 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid is CC(C)(C)OC(=O)NCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(I)C(=O)O.

What is the InChIKey of 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid?

The InChIKey is NEYPRUZPVDZMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30IN3O7/c1-25(2,3)37-23(34)28-13-20(21(31)30-26(4,27)22(32)33)29-24(35)36-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,13-14H2,1-4H3,(H,28,34)(H,29,35)(H,30,31)(H,32,33).

What are the key properties of 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid?

2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid has a molecular weight of 623.44 g/mol, XLogP of 3.77, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid is sourced from PubChem (CID 166644004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).