2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid

C21H19N3O6 — CID 146471732

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid
SMILESO=C(NC(CCc1noc(=O)[nH]1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H19N3O6/c25-19(26)17(9-10-18-23-21(28)30-24-18)22-20(27)29-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,22,27)(H,25,26)(H,23,24,28)
InChIKeyJGIGHCKDJNMBJF-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.29
Rot. Bonds7

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid (PubChem CID 146471732) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid
PubChem CID146471732
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid
SMILESO=C(NC(CCc1noc(=O)[nH]1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H19N3O6/c25-19(26)17(9-10-18-23-21(28)30-24-18)22-20(27)29-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,22,27)(H,25,26)(H,23,24,28)
InChIKeyJGIGHCKDJNMBJF-UHFFFAOYSA-N
XLogP2.29
TPSA134.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid with MolForge

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2R)-4-(4-chloro-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 172894294
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methyl-3-pyridinyl)butanoic acid
CID 172894276
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-fluorophenyl)pentanoic acid
CID 154726183
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid (CID 146471732) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid is O=C(NC(CCc1noc(=O)[nH]1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid?
The InChIKey is JGIGHCKDJNMBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c25-19(26)17(9-10-18-23-21(28)30-24-18)22-20(27)29-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,22,27)(H,25,26)(H,23,24,28).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid has a molecular weight of 409.40 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid is sourced from PubChem (CID 146471732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).