2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid

C16H27NO9S — CID 25008986

IUPAC2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid
SMILESCC(OC(=O)CC1(CC(=O)O)CCCCC1)OC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C16H27NO9S/c1-12(26-15(21)17-8-5-9-27(22,23)24)25-14(20)11-16(10-13(18)19)6-3-2-4-7-16/h12H,2-11H2,1H3,(H,17,21)(H,18,19)(H,22,23,24)
InChIKeyXJNZKVXVGFNHNA-UHFFFAOYSA-N
MW409.46 g/mol
LogP1.70
Rot. Bonds10

About 2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid

2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid (PubChem CID 25008986) has the molecular formula C16H27NO9S and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid
PubChem CID25008986
Molecular FormulaC16H27NO9S
Molecular Weight409.46 g/mol
Exact Mass409.14
IUPAC Name2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid
SMILESCC(OC(=O)CC1(CC(=O)O)CCCCC1)OC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C16H27NO9S/c1-12(26-15(21)17-8-5-9-27(22,23)24)25-14(20)11-16(10-13(18)19)6-3-2-4-7-16/h12H,2-11H2,1H3,(H,17,21)(H,18,19)(H,22,23,24)
InChIKeyXJNZKVXVGFNHNA-UHFFFAOYSA-N
XLogP1.70
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid
CID 90206103
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
2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 90049732
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
2-[1-[2-[3-[methyl(propan-2-yl)amino]propylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 106032490
2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 53373324
2-[1-[[[(2R)-4-methyl-3-oxopentan-2-yl]oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 66863907
2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 10271751
2-[1-[2-(2-methylsulfonylethylamino)-2-oxoethyl]cyclohexyl]acetic acid
CID 60919907
2-[1-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]cyclohexyl]acetic acid
CID 62641050
2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 53371621

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid (CID 25008986) is 2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid is CC(OC(=O)CC1(CC(=O)O)CCCCC1)OC(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid?
The InChIKey is XJNZKVXVGFNHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO9S/c1-12(26-15(21)17-8-5-9-27(22,23)24)25-14(20)11-16(10-13(18)19)6-3-2-4-7-16/h12H,2-11H2,1H3,(H,17,21)(H,18,19)(H,22,23,24).
What are the key properties of 2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid?
2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid has a molecular weight of 409.46 g/mol, XLogP of 1.70, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 25008986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).