2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetic acid

C31H41N3O8 — CID 11060939

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetic acid (PubChem CID 11060939) has the molecular formula C31H41N3O8 and a molecular weight of 583.68 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetic acid
• PubChem CID: 11060939
• Molecular Formula: C31H41N3O8
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.29
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)NCCCCN(C(=O)OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C31H41N3O8/c1-30(2,3)41-27(37)32-17-11-12-18-34(29(39)42-31(4,5)6)25(26(35)36)33-28(38)40-19-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h7-10,13-16,24-25H,11-12,17-19H2,1-6H3,(H,32,37)(H,33,38)(H,35,36)
• InChIKey: VAJZJGQQLLLQLV-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetic acid (CID 11060939) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetic acid is CC(C)(C)OC(=O)NCCCCN(C(=O)OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetic acid?

The InChIKey is VAJZJGQQLLLQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O8/c1-30(2,3)41-27(37)32-17-11-12-18-34(29(39)42-31(4,5)6)25(26(35)36)33-28(38)40-19-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h7-10,13-16,24-25H,11-12,17-19H2,1-6H3,(H,32,37)(H,33,38)(H,35,36).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetic acid has a molecular weight of 583.68 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetic acid is sourced from PubChem (CID 11060939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).