2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid

C26H22F3NO4 — CID 171703044

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(Cc1ccc(C(F)(F)F)cc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H22F3NO4/c1-25(23(31)32,14-16-10-12-17(13-11-16)26(27,28)29)30-24(33)34-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22H,14-15H2,1H3,(H,30,33)(H,31,32)
InChIKeyPAFNWBPYLGSWLA-UHFFFAOYSA-N
MW469.46 g/mol
LogP5.63
Rot. Bonds6

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 171703044) has the molecular formula C26H22F3NO4 and a molecular weight of 469.46 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID171703044
Molecular FormulaC26H22F3NO4
Molecular Weight469.46 g/mol
Exact Mass469.15
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(Cc1ccc(C(F)(F)F)cc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H22F3NO4/c1-25(23(31)32,14-16-10-12-17(13-11-16)26(27,28)29)30-24(33)34-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22H,14-15H2,1H3,(H,30,33)(H,31,32)
InChIKeyPAFNWBPYLGSWLA-UHFFFAOYSA-N
XLogP5.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid
CID 72557481
3-(2,4-difluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 171703048
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid
CID 91128209
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
CID 51885237
(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 154724956
9H-fluoren-9-ylmethyl N-(1-fluoro-2-methyl-1-oxobutan-2-yl)carbamate
CID 10315254
3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 151699842
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 7009821
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid
CID 172529180
CID 123635365
CID 123635365

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 171703044) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid is CC(Cc1ccc(C(F)(F)F)cc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is PAFNWBPYLGSWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO4/c1-25(23(31)32,14-16-10-12-17(13-11-16)26(27,28)29)30-24(33)34-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22H,14-15H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 469.46 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 171703044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).