2-[[(1S)-2,2-dimethylcyclopropyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid

C33H42N2O6 — CID 165463419

About 2-[[(1S)-2,2-dimethylcyclopropyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid

2-[[(1S)-2,2-dimethylcyclopropyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid (PubChem CID 165463419) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-[[(1S)-2,2-dimethylcyclopropyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-2,2-dimethylcyclopropyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
• PubChem CID: 165463419
• Molecular Formula: C33H42N2O6
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.30
• IUPAC Name: 2-[[(1S)-2,2-dimethylcyclopropyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(C(C)(C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]2CC2(C)C)CC1
• InChI: InChI=1S/C33H42N2O6/c1-31(2,3)41-29(38)34-17-15-21(16-18-34)33(6,28(36)37)35(27-19-32(27,4)5)30(39)40-20-26-24-13-9-7-11-22(24)23-12-8-10-14-25(23)26/h7-14,21,26-27H,15-20H2,1-6H3,(H,36,37)/t27-,33?/m0/s1
• InChIKey: GHRCSNQUOJPZLT-GFDSEFBSSA-N
• XLogP: 6.53
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2,2-dimethylcyclopropyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid?

The IUPAC name of 2-[[(1S)-2,2-dimethylcyclopropyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid (CID 165463419) is 2-[[(1S)-2,2-dimethylcyclopropyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid.

What is the SMILES notation for 2-[[(1S)-2,2-dimethylcyclopropyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid?

The canonical SMILES for 2-[[(1S)-2,2-dimethylcyclopropyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid is CC(C)(C)OC(=O)N1CCC(C(C)(C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]2CC2(C)C)CC1.

What is the InChIKey of 2-[[(1S)-2,2-dimethylcyclopropyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid?

The InChIKey is GHRCSNQUOJPZLT-GFDSEFBSSA-N. The full InChI is InChI=1S/C33H42N2O6/c1-31(2,3)41-29(38)34-17-15-21(16-18-34)33(6,28(36)37)35(27-19-32(27,4)5)30(39)40-20-26-24-13-9-7-11-22(24)23-12-8-10-14-25(23)26/h7-14,21,26-27H,15-20H2,1-6H3,(H,36,37)/t27-,33?/m0/s1.

What are the key properties of 2-[[(1S)-2,2-dimethylcyclopropyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid?

2-[[(1S)-2,2-dimethylcyclopropyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid has a molecular weight of 562.71 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-2,2-dimethylcyclopropyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 165463419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).