benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate

C28H26F3NO6 — CID 162698810

About benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate

benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate (PubChem CID 162698810) has the molecular formula C28H26F3NO6 and a molecular weight of 529.51 g/mol. Its IUPAC name is benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate
• PubChem CID: 162698810
• Molecular Formula: C28H26F3NO6
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.17
• IUPAC Name: benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate
• SMILES: O=C(N[C@@H](COCC(O)C(F)(F)F)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H26F3NO6/c29-28(30,31)25(33)17-36-16-24(26(34)37-14-18-8-2-1-3-9-18)32-27(35)38-15-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-25,33H,14-17H2,(H,32,35)/t24-,25?/m0/s1
• InChIKey: SURZZWHTELZKJQ-SKCDSABHSA-N
• XLogP: 4.58
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate?

The IUPAC name of benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate (CID 162698810) is benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate.

What is the SMILES notation for benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate?

The canonical SMILES for benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate is O=C(N[C@@H](COCC(O)C(F)(F)F)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate?

The InChIKey is SURZZWHTELZKJQ-SKCDSABHSA-N. The full InChI is InChI=1S/C28H26F3NO6/c29-28(30,31)25(33)17-36-16-24(26(34)37-14-18-8-2-1-3-9-18)32-27(35)38-15-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-25,33H,14-17H2,(H,32,35)/t24-,25?/m0/s1.

What are the key properties of benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate?

benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate has a molecular weight of 529.51 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate is sourced from PubChem (CID 162698810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).