7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

C22H33NO5S — CID 57258347

IUPAC7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@H](CNS(=O)(=O)CCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C22H33NO5S/c24-22(25)11-7-2-1-6-10-18-19(21-13-12-20(18)28-21)16-23-29(26,27)15-14-17-8-4-3-5-9-17/h3-5,8-9,18-21,23H,1-2,6-7,10-16H2,(H,24,25)/t18-,19+,20-,21+/m1/s1
InChIKeyYRWPBEBDEHCKHT-MHTWAQMVSA-N
MW423.58 g/mol
LogP3.37
Rot. Bonds13

About 7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 57258347) has the molecular formula C22H33NO5S and a molecular weight of 423.58 g/mol. Its IUPAC name is 7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID57258347
Molecular FormulaC22H33NO5S
Molecular Weight423.58 g/mol
Exact Mass423.21
IUPAC Name7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@H](CNS(=O)(=O)CCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C22H33NO5S/c24-22(25)11-7-2-1-6-10-18-19(21-13-12-20(18)28-21)16-23-29(26,27)15-14-17-8-4-3-5-9-17/h3-5,8-9,18-21,23H,1-2,6-7,10-16H2,(H,24,25)/t18-,19+,20-,21+/m1/s1
InChIKeyYRWPBEBDEHCKHT-MHTWAQMVSA-N
XLogP3.37
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 54564240
(Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
CID 88655468
7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 54466610
7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid
CID 150577453
(4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88655679
(Z)-7-[(1S,2S,3S,4R)-3-[(3-phenylpropanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70430067
7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid
CID 18598922
N-[(4-chlorocyclohexyl)methyl]-2-phenylethanesulfonamide
CID 106136203
7-[(1S,2S,3S,4R)-3-[[[2-(5-phenylpentanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57134031
(Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510239
(Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70486639
15-phenylpentadecanoic acid
CID 2737151

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 57258347) is 7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@H](CNS(=O)(=O)CCc2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is YRWPBEBDEHCKHT-MHTWAQMVSA-N. The full InChI is InChI=1S/C22H33NO5S/c24-22(25)11-7-2-1-6-10-18-19(21-13-12-20(18)28-21)16-23-29(26,27)15-14-17-8-4-3-5-9-17/h3-5,8-9,18-21,23H,1-2,6-7,10-16H2,(H,24,25)/t18-,19+,20-,21+/m1/s1.
What are the key properties of 7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 423.58 g/mol, XLogP of 3.37, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 57258347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).