(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]propanoic acid

C30H28F3NO6 — CID 171419392

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 171419392) has the molecular formula C30H28F3NO6 and a molecular weight of 555.55 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]propanoic acid
• PubChem CID: 171419392
• Molecular Formula: C30H28F3NO6
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.19
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)c1c(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cccc1C(F)(F)F
• InChI: InChI=1S/C30H28F3NO6/c1-29(2,3)40-27(37)25-17(9-8-14-23(25)30(31,32)33)15-24(26(35)36)34-28(38)39-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-14,22,24H,15-16H2,1-3H3,(H,34,38)(H,35,36)/t24-/m0/s1
• InChIKey: IFSOAZDACQUYKG-DEOSSOPVSA-N
• XLogP: 6.20
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]propanoic acid (CID 171419392) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]propanoic acid is CC(C)(C)OC(=O)c1c(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cccc1C(F)(F)F.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]propanoic acid?

The InChIKey is IFSOAZDACQUYKG-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H28F3NO6/c1-29(2,3)40-27(37)25-17(9-8-14-23(25)30(31,32)33)15-24(26(35)36)34-28(38)39-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-14,22,24H,15-16H2,1-3H3,(H,34,38)(H,35,36)/t24-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 555.55 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 171419392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).