3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid

C21H23N3O7S — CID 165485918

IUPAC3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid
SMILESNS(=O)(=O)CCNC(=O)C(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H23N3O7S/c22-32(29,30)10-9-23-20(27)18(11-19(25)26)24-21(28)31-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18H,9-12H2,(H,23,27)(H,24,28)(H,25,26)(H2,22,29,30)
InChIKeyQHJGRKSTLWGIAF-UHFFFAOYSA-N
MW461.50 g/mol
LogP0.77
Rot. Bonds9

About 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid

3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid (PubChem CID 165485918) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid.

Molecular Properties

Compound Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid
PubChem CID165485918
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid
SMILESNS(=O)(=O)CCNC(=O)C(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H23N3O7S/c22-32(29,30)10-9-23-20(27)18(11-19(25)26)24-21(28)31-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18H,9-12H2,(H,23,27)(H,24,28)(H,25,26)(H2,22,29,30)
InChIKeyQHJGRKSTLWGIAF-UHFFFAOYSA-N
XLogP0.77
TPSA164.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid with MolForge

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Related Compounds

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-sulfoethylamino)pentanoic acid
CID 164586503
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165482390
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid
CID 122581392
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
4-(1-carboxyethylamino)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid
CID 22078231
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-sulfoethylamino)pentanoic acid
CID 166791778
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
CID 67332081

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid?
The IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid (CID 165485918) is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid.
What is the SMILES notation for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid?
The canonical SMILES for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid is NS(=O)(=O)CCNC(=O)C(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid?
The InChIKey is QHJGRKSTLWGIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c22-32(29,30)10-9-23-20(27)18(11-19(25)26)24-21(28)31-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18H,9-12H2,(H,23,27)(H,24,28)(H,25,26)(H2,22,29,30).
What are the key properties of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid?
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid has a molecular weight of 461.50 g/mol, XLogP of 0.77, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid is sourced from PubChem (CID 165485918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).