(2S)-3-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C27H30F2N2O6 — CID 169035464

About (2S)-3-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 169035464) has the molecular formula C27H30F2N2O6 and a molecular weight of 516.54 g/mol. Its IUPAC name is (2S)-3-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 169035464
• Molecular Formula: C27H30F2N2O6
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.21
• IUPAC Name: (2S)-3-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CC(C)(C)OC(=O)C1CC(F)(F)CN1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C27H30F2N2O6/c1-26(2,3)37-24(34)22-12-27(28,29)15-31(22)13-21(23(32)33)30-25(35)36-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-22H,12-15H2,1-3H3,(H,30,35)(H,32,33)/t21-,22?/m0/s1
• InChIKey: PHUYITIHJQQJDS-HMTLIYDFSA-N
• XLogP: 4.03
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2S)-3-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 169035464) is (2S)-3-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for (2S)-3-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC(C)(C)OC(=O)C1CC(F)(F)CN1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of (2S)-3-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is PHUYITIHJQQJDS-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H30F2N2O6/c1-26(2,3)37-24(34)22-12-27(28,29)15-31(22)13-21(23(32)33)30-25(35)36-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-22H,12-15H2,1-3H3,(H,30,35)(H,32,33)/t21-,22?/m0/s1.

What are the key properties of (2S)-3-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

(2S)-3-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 516.54 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 169035464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).