2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]amino]acetic acid

C28H34N2O6 — CID 165466304

About 2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]amino]acetic acid

2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]amino]acetic acid (PubChem CID 165466304) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]amino]acetic acid
• PubChem CID: 165466304
• Molecular Formula: C28H34N2O6
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.24
• IUPAC Name: 2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)N1CCCCC(N(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)C1
• InChI: InChI=1S/C28H34N2O6/c1-28(2,3)36-26(33)29-15-9-8-10-19(16-29)30(17-25(31)32)27(34)35-18-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h4-7,11-14,19,24H,8-10,15-18H2,1-3H3,(H,31,32)
• InChIKey: YYRXHSVSNOWYMM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]amino]acetic acid?

The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]amino]acetic acid (CID 165466304) is 2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]amino]acetic acid.

What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]amino]acetic acid?

The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]amino]acetic acid is CC(C)(C)OC(=O)N1CCCCC(N(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)C1.

What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]amino]acetic acid?

The InChIKey is YYRXHSVSNOWYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-28(2,3)36-26(33)29-15-9-8-10-19(16-29)30(17-25(31)32)27(34)35-18-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h4-7,11-14,19,24H,8-10,15-18H2,1-3H3,(H,31,32).

What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]amino]acetic acid?

2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]amino]acetic acid has a molecular weight of 494.59 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]amino]acetic acid is sourced from PubChem (CID 165466304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).