3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid

C23H22F4N2O5 — CID 165480222

IUPAC3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid
SMILESO=C(O)CC(NC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)F)C(F)F
InChIInChI=1S/C23H22F4N2O5/c24-21(25)17(9-19(30)28-18(22(26)27)10-20(31)32)29-23(33)34-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-18,21-22H,9-11H2,(H,28,30)(H,29,33)(H,31,32)
InChIKeyAZMSMXVFDSURBU-UHFFFAOYSA-N
MW482.43 g/mol
LogP3.77
Rot. Bonds10

About 3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid

3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid (PubChem CID 165480222) has the molecular formula C23H22F4N2O5 and a molecular weight of 482.43 g/mol. Its IUPAC name is 3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid
PubChem CID165480222
Molecular FormulaC23H22F4N2O5
Molecular Weight482.43 g/mol
Exact Mass482.15
IUPAC Name3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid
SMILESO=C(O)CC(NC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)F)C(F)F
InChIInChI=1S/C23H22F4N2O5/c24-21(25)17(9-19(30)28-18(22(26)27)10-20(31)32)29-23(33)34-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-18,21-22H,9-11H2,(H,28,30)(H,29,33)(H,31,32)
InChIKeyAZMSMXVFDSURBU-UHFFFAOYSA-N
XLogP3.77
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid with MolForge

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Related Compounds

(2S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]oxolane-2-carboxylic acid
CID 178193952
(3R)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]pentanoic acid
CID 165499514
(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840536
(3R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]pentanoic acid
CID 165466286
(3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid
CID 51340604
(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid
CID 178194942
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylhexanoic acid
CID 17040097
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoic acid
CID 91410268
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypentanoic acid
CID 4712559
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-diphenylbutanoate
CID 7010389
3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103841394
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid?
The IUPAC name of 3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid (CID 165480222) is 3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid.
What is the SMILES notation for 3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid?
The canonical SMILES for 3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid is O=C(O)CC(NC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)F)C(F)F.
What is the InChIKey of 3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid?
The InChIKey is AZMSMXVFDSURBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O5/c24-21(25)17(9-19(30)28-18(22(26)27)10-20(31)32)29-23(33)34-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-18,21-22H,9-11H2,(H,28,30)(H,29,33)(H,31,32).
What are the key properties of 3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid?
3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid has a molecular weight of 482.43 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid is sourced from PubChem (CID 165480222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).