3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid

C24H26F2N2O5 — CID 165478850

IUPAC3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C(CC(F)F)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H26F2N2O5/c1-14(23(30)31)12-28(2)22(29)20(11-21(25)26)27-24(32)33-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-21H,11-13H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyDBMHMQUGOHWBDP-UHFFFAOYSA-N
MW460.48 g/mol
LogP3.73
Rot. Bonds9

About 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid

3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 165478850) has the molecular formula C24H26F2N2O5 and a molecular weight of 460.48 g/mol. Its IUPAC name is 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid
PubChem CID165478850
Molecular FormulaC24H26F2N2O5
Molecular Weight460.48 g/mol
Exact Mass460.18
IUPAC Name3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C(CC(F)F)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H26F2N2O5/c1-14(23(30)31)12-28(2)22(29)20(11-21(25)26)27-24(32)33-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-21H,11-13H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyDBMHMQUGOHWBDP-UHFFFAOYSA-N
XLogP3.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

(2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 125462967
(2S,4S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dimethylhexanoic acid
CID 10714874
3-(dimethylamino)-2-[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 165458917
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
CID 26985911
(2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid
CID 102245092
9H-fluoren-9-ylmethyl N-[(2S)-1-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxopropan-2-yl]carbamate
CID 11016417
(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid
CID 118431285
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid (CID 165478850) is 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)C(CC(F)F)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is DBMHMQUGOHWBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O5/c1-14(23(30)31)12-28(2)22(29)20(11-21(25)26)27-24(32)33-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-21H,11-13H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid?
3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 460.48 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 165478850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).