(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid

C21H17F6NO4 — CID 26985911

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
SMILESO=C(N[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H17F6NO4/c22-20(23,24)17(21(25,26)27)9-16(18(29)30)28-19(31)32-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-17H,9-10H2,(H,28,31)(H,29,30)/t16-/m0/s1
InChIKeyWVPUFIKXAKCIEY-INIZCTEOSA-N
MW461.36 g/mol
LogP5.11
Rot. Bonds6

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid (PubChem CID 26985911) has the molecular formula C21H17F6NO4 and a molecular weight of 461.36 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
PubChem CID26985911
Molecular FormulaC21H17F6NO4
Molecular Weight461.36 g/mol
Exact Mass461.11
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
SMILESO=C(N[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H17F6NO4/c22-20(23,24)17(21(25,26)27)9-16(18(29)30)28-19(31)32-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-17H,9-10H2,(H,28,31)(H,29,30)/t16-/m0/s1
InChIKeyWVPUFIKXAKCIEY-INIZCTEOSA-N
XLogP5.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 55.11
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
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
(2R,4S)-2-tert-butyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioic acid
CID 95048681
(2S,4S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dimethylhexanoic acid
CID 10714874
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(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)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid
CID 164740980

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid (CID 26985911) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid is O=C(N[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid?
The InChIKey is WVPUFIKXAKCIEY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17F6NO4/c22-20(23,24)17(21(25,26)27)9-16(18(29)30)28-19(31)32-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-17H,9-10H2,(H,28,31)(H,29,30)/t16-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid has a molecular weight of 461.36 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 26985911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).