2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid

C30H38N2O6 — CID 155821822

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid (PubChem CID 155821822) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid
• PubChem CID: 155821822
• Molecular Formula: C30H38N2O6
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.27
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)NCC1CCC(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC1
• InChI: InChI=1S/C30H38N2O6/c1-30(2,3)38-28(35)31-17-20-14-12-19(13-15-20)16-26(27(33)34)32-29(36)37-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,19-20,25-26H,12-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)
• InChIKey: OGPLPVWCGPLLQQ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid (CID 155821822) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid is CC(C)(C)OC(=O)NCC1CCC(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC1.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid?

The InChIKey is OGPLPVWCGPLLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-30(2,3)38-28(35)31-17-20-14-12-19(13-15-20)16-26(27(33)34)32-29(36)37-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,19-20,25-26H,12-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,34).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid has a molecular weight of 522.64 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid is sourced from PubChem (CID 155821822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).