3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid

C19H33NO9S — CID 90206103

IUPAC3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid
SMILESCCCCOC(=O)CC1(CC(=O)OC(C)OC(=O)NCCCS(=O)(=O)O)CCCC1
InChIInChI=1S/C19H33NO9S/c1-3-4-11-27-16(21)13-19(8-5-6-9-19)14-17(22)28-15(2)29-18(23)20-10-7-12-30(24,25)26/h15H,3-14H2,1-2H3,(H,20,23)(H,24,25,26)
InChIKeyZOZDLEDTIYBLEY-UHFFFAOYSA-N
MW451.54 g/mol
LogP2.56
Rot. Bonds13

About 3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid

3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid (PubChem CID 90206103) has the molecular formula C19H33NO9S and a molecular weight of 451.54 g/mol. Its IUPAC name is 3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid
PubChem CID90206103
Molecular FormulaC19H33NO9S
Molecular Weight451.54 g/mol
Exact Mass451.19
IUPAC Name3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid
SMILESCCCCOC(=O)CC1(CC(=O)OC(C)OC(=O)NCCCS(=O)(=O)O)CCCC1
InChIInChI=1S/C19H33NO9S/c1-3-4-11-27-16(21)13-19(8-5-6-9-19)14-17(22)28-15(2)29-18(23)20-10-7-12-30(24,25)26/h15H,3-14H2,1-2H3,(H,20,23)(H,24,25,26)
InChIKeyZOZDLEDTIYBLEY-UHFFFAOYSA-N
XLogP2.56
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid
CID 25008986
2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetic acid
CID 71030728
2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 10132201
3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid
CID 166654501
disodium;3-aminopropane-1-sulfonate;benzyl 2-[1-[2-[1-(4-nitrophenoxy)carbonyloxyethoxy]-2-oxoethyl]cyclopentyl]acetate;1-iodoethyl (4-nitrophenyl) carbonate;methane;2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetic acid;3-[1-[2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonate
CID 162088806
methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid
CID 158840357
CID 172857551
CID 172857551
[(2R)-1-amino-1-oxopropan-2-yl] N-decylcarbamate
CID 129383287
3-heptanoyloxypropane-1-sulfonic acid
CID 165097542
butyl N-(2-sulfamoylethyl)carbamate
CID 151237062
3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid
CID 162505436
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid (CID 90206103) is 3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid is CCCCOC(=O)CC1(CC(=O)OC(C)OC(=O)NCCCS(=O)(=O)O)CCCC1.
What is the InChIKey of 3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid?
The InChIKey is ZOZDLEDTIYBLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO9S/c1-3-4-11-27-16(21)13-19(8-5-6-9-19)14-17(22)28-15(2)29-18(23)20-10-7-12-30(24,25)26/h15H,3-14H2,1-2H3,(H,20,23)(H,24,25,26).
What are the key properties of 3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid?
3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid has a molecular weight of 451.54 g/mol, XLogP of 2.56, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid is sourced from PubChem (CID 90206103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).