2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid

C26H22F3NO5 — CID 156691480

IUPAC2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccccc1OC(F)(F)F)C(=O)O
InChIInChI=1S/C26H22F3NO5/c1-30(22(24(31)32)14-16-8-2-7-13-23(16)35-26(27,28)29)25(33)34-15-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h2-13,21-22H,14-15H2,1H3,(H,31,32)
InChIKeyHGLBPUBNKZYRQM-UHFFFAOYSA-N
MW485.46 g/mol
LogP5.46
Rot. Bonds7

About 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 156691480) has the molecular formula C26H22F3NO5 and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID156691480
Molecular FormulaC26H22F3NO5
Molecular Weight485.46 g/mol
Exact Mass485.15
IUPAC Name2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccccc1OC(F)(F)F)C(=O)O
InChIInChI=1S/C26H22F3NO5/c1-30(22(24(31)32)14-16-8-2-7-13-23(16)35-26(27,28)29)25(33)34-15-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h2-13,21-22H,14-15H2,1H3,(H,31,32)
InChIKeyHGLBPUBNKZYRQM-UHFFFAOYSA-N
XLogP5.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid
CID 155695385
(2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 170898095
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 155695299
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 54171762
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid
CID 174175763
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-tritylindol-3-yl)propanoic acid
CID 139211081
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
(2S)-3-cyclopropyloxy-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 156691049
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid (CID 156691480) is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccccc1OC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is HGLBPUBNKZYRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO5/c1-30(22(24(31)32)14-16-8-2-7-13-23(16)35-26(27,28)29)25(33)34-15-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h2-13,21-22H,14-15H2,1H3,(H,31,32).
What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid?
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 485.46 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 156691480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).