2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid

C26H22F3NO5 — CID 155885837

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid
SMILESO=C(NC(CCc1ccccc1OC(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22F3NO5/c27-26(28,29)35-23-12-6-1-7-16(23)13-14-22(24(31)32)30-25(33)34-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h1-12,21-22H,13-15H2,(H,30,33)(H,31,32)
InChIKeyNAFAOGMPPYEXGE-UHFFFAOYSA-N
MW485.46 g/mol
LogP5.51
Rot. Bonds8

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid (PubChem CID 155885837) has the molecular formula C26H22F3NO5 and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid
PubChem CID155885837
Molecular FormulaC26H22F3NO5
Molecular Weight485.46 g/mol
Exact Mass485.15
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid
SMILESO=C(NC(CCc1ccccc1OC(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22F3NO5/c27-26(28,29)35-23-12-6-1-7-16(23)13-14-22(24(31)32)30-25(33)34-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h1-12,21-22H,13-15H2,(H,30,33)(H,31,32)
InChIKeyNAFAOGMPPYEXGE-UHFFFAOYSA-N
XLogP5.51
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[2-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 155892767
(2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 172529393
(2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 156691385
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid
CID 170882362
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-fluorophenyl)pentanoic acid
CID 154726183
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid
CID 171702895
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid
CID 171702896
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
CID 170882373
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
CID 26985911
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetic acid
CID 172569446
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 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid (CID 155885837) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid is O=C(NC(CCc1ccccc1OC(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid?
The InChIKey is NAFAOGMPPYEXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO5/c27-26(28,29)35-23-12-6-1-7-16(23)13-14-22(24(31)32)30-25(33)34-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h1-12,21-22H,13-15H2,(H,30,33)(H,31,32).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid has a molecular weight of 485.46 g/mol, XLogP of 5.51, 8 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)-4-[2-(trifluoromethoxy)phenyl]butanoic acid is sourced from PubChem (CID 155885837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).