2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid

C19H16F3NO4S — CID 155270887

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
SMILESO=C(NC(CSC(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C19H16F3NO4S/c20-19(21,22)28-10-16(17(24)25)23-18(26)27-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,23,26)(H,24,25)
InChIKeyZDHYENFBPHUAQH-UHFFFAOYSA-N
MW411.40 g/mol
LogP4.23
Rot. Bonds6

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid (PubChem CID 155270887) has the molecular formula C19H16F3NO4S and a molecular weight of 411.40 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
PubChem CID155270887
Molecular FormulaC19H16F3NO4S
Molecular Weight411.40 g/mol
Exact Mass411.08
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
SMILESO=C(NC(CSC(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C19H16F3NO4S/c20-19(21,22)28-10-16(17(24)25)23-18(26)27-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,23,26)(H,24,25)
InChIKeyZDHYENFBPHUAQH-UHFFFAOYSA-N
XLogP4.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid
CID 123134018
(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
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
3-(cyanomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666994
9H-fluoren-9-ylmethyl N-[(2R)-3-tert-butylsulfanyl-1-fluoro-1-oxopropan-2-yl]carbamate
CID 15225631
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid (CID 155270887) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid is O=C(NC(CSC(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid?
The InChIKey is ZDHYENFBPHUAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO4S/c20-19(21,22)28-10-16(17(24)25)23-18(26)27-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,23,26)(H,24,25).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid has a molecular weight of 411.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid is sourced from PubChem (CID 155270887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).