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

C26H22F3NO4 — CID 170882122

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cccc1C(F)(F)F
InChIInChI=1S/C26H22F3NO4/c1-15-16(7-6-12-22(15)26(27,28)29)13-23(24(31)32)30-25(33)34-14-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-12,21,23H,13-14H2,1H3,(H,30,33)(H,31,32)
InChIKeyDOPUTDFKDNEPER-UHFFFAOYSA-N
MW469.46 g/mol
LogP5.55
Rot. Bonds6

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

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 170882122) has the molecular formula C26H22F3NO4 and a molecular weight of 469.46 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID170882122
Molecular FormulaC26H22F3NO4
Molecular Weight469.46 g/mol
Exact Mass469.15
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cccc1C(F)(F)F
InChIInChI=1S/C26H22F3NO4/c1-15-16(7-6-12-22(15)26(27,28)29)13-23(24(31)32)30-25(33)34-14-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-12,21,23H,13-14H2,1H3,(H,30,33)(H,31,32)
InChIKeyDOPUTDFKDNEPER-UHFFFAOYSA-N
XLogP5.55
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 ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 73013289
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]propanoic acid
CID 171419392
3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882128
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 155889570
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 170882624
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-propan-2-ylphenyl)propanoic acid
CID 155128057
3-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666314
3-[2-(dimethylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882591
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
CID 54759075

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid (CID 170882122) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid is Cc1c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cccc1C(F)(F)F.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is DOPUTDFKDNEPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO4/c1-15-16(7-6-12-22(15)26(27,28)29)13-23(24(31)32)30-25(33)34-14-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-12,21,23H,13-14H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 469.46 g/mol, XLogP of 5.55, 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)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 170882122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).