2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid

C28H37N3O6 — CID 129017662

About 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid

2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid (PubChem CID 129017662) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid
• PubChem CID: 129017662
• Molecular Formula: C28H37N3O6
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.27
• IUPAC Name: 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)NCCCCC(CNCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H37N3O6/c1-28(2,3)37-26(34)30-15-9-8-10-19(16-29-17-25(32)33)31-27(35)36-18-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h4-7,11-14,19,24,29H,8-10,15-18H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)
• InChIKey: TWDVDIQKHMSJRW-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 125.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid?

The IUPAC name of 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid (CID 129017662) is 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid?

The canonical SMILES for 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid is CC(C)(C)OC(=O)NCCCCC(CNCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid?

The InChIKey is TWDVDIQKHMSJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-28(2,3)37-26(34)30-15-9-8-10-19(16-29-17-25(32)33)31-27(35)36-18-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h4-7,11-14,19,24,29H,8-10,15-18H2,1-3H3,(H,30,34)(H,31,35)(H,32,33).

What are the key properties of 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid?

2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid has a molecular weight of 511.62 g/mol, XLogP of 4.26, 12 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)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetic acid is sourced from PubChem (CID 129017662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).