(4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C18H24N2O3S — CID 97208323

IUPAC(4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)C[C@H](C(=O)O)C12CCN(CCSc1ccccc1)CC2
InChIInChI=1S/C18H24N2O3S/c1-19-16(21)13-15(17(22)23)18(19)7-9-20(10-8-18)11-12-24-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyHSGVGACHBUPYKY-OAHLLOKOSA-N
MW348.47 g/mol
LogP2.18
Rot. Bonds5

About (4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

(4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 97208323) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is (4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID97208323
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name(4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)C[C@H](C(=O)O)C12CCN(CCSc1ccccc1)CC2
InChIInChI=1S/C18H24N2O3S/c1-19-16(21)13-15(17(22)23)18(19)7-9-20(10-8-18)11-12-24-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyHSGVGACHBUPYKY-OAHLLOKOSA-N
XLogP2.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97198034
(4R)-8-[2-(3-methoxyphenoxy)ethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97207248
4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid
CID 79228199
(4R)-8-[(2-cyclopentyloxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97207663
8-[(4-acetylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72916923
8-(1-benzylpiperidin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72886032
8-[(3-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72885490
4,4-dimethyl-1-(2-phenylsulfanylethyl)piperidine
CID 18723211
(4S)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97191361
(4R)-8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97188485
(4R)-1-methyl-8-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97204698
(4S)-8-(cyclohexen-1-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 125448134

Frequently Asked Questions

What is the IUPAC name of (4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 97208323) is (4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid is CN1C(=O)C[C@H](C(=O)O)C12CCN(CCSc1ccccc1)CC2.
What is the InChIKey of (4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is HSGVGACHBUPYKY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-19-16(21)13-15(17(22)23)18(19)7-9-20(10-8-18)11-12-24-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
(4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 348.47 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 97208323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).