2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid

C24H19F2NO4 — CID 15736060

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid
SMILESO=C(NC(C(=O)O)C(F)(F)c1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H19F2NO4/c25-24(26,15-8-2-1-3-9-15)21(22(28)29)27-23(30)31-14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13,20-21H,14H2,(H,27,30)(H,28,29)
InChIKeyANURCXMGTKJXJF-UHFFFAOYSA-N
MW423.42 g/mol
LogP4.77
Rot. Bonds6

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid (PubChem CID 15736060) has the molecular formula C24H19F2NO4 and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid
PubChem CID15736060
Molecular FormulaC24H19F2NO4
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid
SMILESO=C(NC(C(=O)O)C(F)(F)c1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H19F2NO4/c25-24(26,15-8-2-1-3-9-15)21(22(28)29)27-23(30)31-14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13,20-21H,14H2,(H,27,30)(H,28,29)
InChIKeyANURCXMGTKJXJF-UHFFFAOYSA-N
XLogP4.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
CID 26985911
(2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid
CID 15045087
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid
CID 168783157
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
[2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium
CID 168783016
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid
CID 53394879
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-enoic acid
CID 168783081
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid
CID 45139867

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid (CID 15736060) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid is O=C(NC(C(=O)O)C(F)(F)c1ccccc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid?
The InChIKey is ANURCXMGTKJXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO4/c25-24(26,15-8-2-1-3-9-15)21(22(28)29)27-23(30)31-14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13,20-21H,14H2,(H,27,30)(H,28,29).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid has a molecular weight of 423.42 g/mol, XLogP of 4.77, 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)-3,3-difluoro-3-phenylpropanoic acid is sourced from PubChem (CID 15736060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).