(2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

C26H20F5NO4 — CID 156691385

IUPAC(2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESO=C(N[C@@H](CCc1cc(F)c(C(F)(F)F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20F5NO4/c27-20-11-14(12-21(28)23(20)26(29,30)31)9-10-22(24(33)34)32-25(35)36-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11-12,19,22H,9-10,13H2,(H,32,35)(H,33,34)/t22-/m0/s1
InChIKeyNXEIEGXQRYYGCH-QFIPXVFZSA-N
MW505.44 g/mol
LogP5.91
Rot. Bonds7

About (2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

(2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (PubChem CID 156691385) has the molecular formula C26H20F5NO4 and a molecular weight of 505.44 g/mol. Its IUPAC name is (2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
PubChem CID156691385
Molecular FormulaC26H20F5NO4
Molecular Weight505.44 g/mol
Exact Mass505.13
IUPAC Name(2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESO=C(N[C@@H](CCc1cc(F)c(C(F)(F)F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20F5NO4/c27-20-11-14(12-21(28)23(20)26(29,30)31)9-10-22(24(33)34)32-25(35)36-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11-12,19,22H,9-10,13H2,(H,32,35)(H,33,34)/t22-/m0/s1
InChIKeyNXEIEGXQRYYGCH-QFIPXVFZSA-N
XLogP5.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 55.91
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)-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 155885837
(2R)-4-(3,4-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702998
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylphenyl)butanoic acid
CID 155128041
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-6-phenylhexanoic acid
CID 90091636
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-fluorophenyl)pentanoic acid
CID 154726183
CID 155889976
CID 155889976
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid
CID 171702896
(2S)-4-(4-acetamidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702893
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
CID 26985911
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-methyl-3-pyridinyl)butanoic acid
CID 172894277

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (CID 156691385) is (2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is O=C(N[C@@H](CCc1cc(F)c(C(F)(F)F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The InChIKey is NXEIEGXQRYYGCH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H20F5NO4/c27-20-11-14(12-21(28)23(20)26(29,30)31)9-10-22(24(33)34)32-25(35)36-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11-12,19,22H,9-10,13H2,(H,32,35)(H,33,34)/t22-/m0/s1.
What are the key properties of (2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
(2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 505.44 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 156691385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).