2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid

C27H26FNO4 — CID 104982116

IUPAC2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(CC)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C27H26FNO4/c1-3-27(25(30)31,18-10-9-11-19(28)16-18)29(4-2)26(32)33-17-24-22-14-7-5-12-20(22)21-13-6-8-15-23(21)24/h5-16,24H,3-4,17H2,1-2H3,(H,30,31)
InChIKeyQPQKQWMZSIMYDY-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.79
Rot. Bonds7

About 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid

2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid (PubChem CID 104982116) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid
PubChem CID104982116
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(CC)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C27H26FNO4/c1-3-27(25(30)31,18-10-9-11-19(28)16-18)29(4-2)26(32)33-17-24-22-14-7-5-12-20(22)21-13-6-8-15-23(21)24/h5-16,24H,3-4,17H2,1-2H3,(H,30,31)
InChIKeyQPQKQWMZSIMYDY-UHFFFAOYSA-N
XLogP5.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3-benzhydrylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid
CID 87356548
2-(3,5-difluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 103747572
(2R)-2-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]-2-phenylpropanoic acid
CID 67594296
(2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid
CID 87356254
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid
CID 104889928
2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid
CID 114872016
2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 103664930
3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid
CID 165469984
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid
CID 177277665
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate
CID 155695392
3-(2,4-difluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 171703048
9H-fluoren-9-ylmethyl N-amino-N-methylcarbamate
CID 10563828

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid?
The IUPAC name of 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid (CID 104982116) is 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid.
What is the SMILES notation for 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid?
The canonical SMILES for 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid is CCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(CC)(C(=O)O)c1cccc(F)c1.
What is the InChIKey of 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid?
The InChIKey is QPQKQWMZSIMYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4/c1-3-27(25(30)31,18-10-9-11-19(28)16-18)29(4-2)26(32)33-17-24-22-14-7-5-12-20(22)21-13-6-8-15-23(21)24/h5-16,24H,3-4,17H2,1-2H3,(H,30,31).
What are the key properties of 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid?
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid has a molecular weight of 447.51 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid is sourced from PubChem (CID 104982116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).