(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

C33H32F6N2O6 — CID 87656605

About (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (PubChem CID 87656605) has the molecular formula C33H32F6N2O6 and a molecular weight of 666.62 g/mol. Its IUPAC name is (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
• PubChem CID: 87656605
• Molecular Formula: C33H32F6N2O6
• Molecular Weight: 666.62 g/mol
• Exact Mass: 666.22
• IUPAC Name: (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
• SMILES: CC(C)(C)OC(=O)N(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H32F6N2O6/c1-31(2,3)47-30(45)41(17-19-14-20(32(34,35)36)16-21(15-19)33(37,38)39)13-12-27(28(42)43)40-29(44)46-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-11,14-16,26-27H,12-13,17-18H2,1-3H3,(H,40,44)(H,42,43)/t27-/m0/s1
• InChIKey: WJDBBXHBIZLJLV-MHZLTWQESA-N
• XLogP: 7.84
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.62
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?

The IUPAC name of (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (CID 87656605) is (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

What is the SMILES notation for (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?

The canonical SMILES for (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is CC(C)(C)OC(=O)N(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?

The InChIKey is WJDBBXHBIZLJLV-MHZLTWQESA-N. The full InChI is InChI=1S/C33H32F6N2O6/c1-31(2,3)47-30(45)41(17-19-14-20(32(34,35)36)16-21(15-19)33(37,38)39)13-12-27(28(42)43)40-29(44)46-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-11,14-16,26-27H,12-13,17-18H2,1-3H3,(H,40,44)(H,42,43)/t27-/m0/s1.

What are the key properties of (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?

(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 666.62 g/mol, XLogP of 7.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 87656605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).