3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C22H32N2O8S — CID 139485594

IUPAC3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC(NCC(O)COc1cccc(S(=O)(=O)C3(CO)CC3)c1)CO2
InChIInChI=1S/C22H32N2O8S/c25-15-22(4-5-22)33(29,30)19-3-1-2-18(10-19)31-14-17(26)12-23-16-11-21(32-13-16)6-8-24(9-7-21)20(27)28/h1-3,10,16-17,23,25-26H,4-9,11-15H2,(H,27,28)
InChIKeyJWXROEMGVKOZHR-UHFFFAOYSA-N
MW484.57 g/mol
LogP0.62
Rot. Bonds9

About 3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 139485594) has the molecular formula C22H32N2O8S and a molecular weight of 484.57 g/mol. Its IUPAC name is 3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID139485594
Molecular FormulaC22H32N2O8S
Molecular Weight484.57 g/mol
Exact Mass484.19
IUPAC Name3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC(NCC(O)COc1cccc(S(=O)(=O)C3(CO)CC3)c1)CO2
InChIInChI=1S/C22H32N2O8S/c25-15-22(4-5-22)33(29,30)19-3-1-2-18(10-19)31-14-17(26)12-23-16-11-21(32-13-16)6-8-24(9-7-21)20(27)28/h1-3,10,16-17,23,25-26H,4-9,11-15H2,(H,27,28)
InChIKeyJWXROEMGVKOZHR-UHFFFAOYSA-N
XLogP0.62
TPSA145.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 139486280
1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-3-[[(3R)-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139485782
(2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol
CID 139486378
(2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139485710
1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139509353
1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol
CID 139509442
1-[[(3S)-8-[3-[4-(2-aminoethyl)phenyl]-4-methoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol
CID 139485675
3-[(2S)-2-hydroxy-3-[[8-(3-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681128
3-[2-hydroxy-3-[[8-[4-(hydroxymethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680951
[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone
CID 139486244
3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid
CID 138681829
(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propanoic acid
CID 175739114

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 139485594) is 3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)CC(NCC(O)COc1cccc(S(=O)(=O)C3(CO)CC3)c1)CO2.
What is the InChIKey of 3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is JWXROEMGVKOZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O8S/c25-15-22(4-5-22)33(29,30)19-3-1-2-18(10-19)31-14-17(26)12-23-16-11-21(32-13-16)6-8-24(9-7-21)20(27)28/h1-3,10,16-17,23,25-26H,4-9,11-15H2,(H,27,28).
What are the key properties of 3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 484.57 g/mol, XLogP of 0.62, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 139485594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).