(8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

C11H17NO5S — CID 12821192

IUPAC(8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCC(CS)C(=O)N1CC2(C[C@H]1C(=O)O)OCCO2
InChIInChI=1S/C11H17NO5S/c1-7(5-18)9(13)12-6-11(16-2-3-17-11)4-8(12)10(14)15/h7-8,18H,2-6H2,1H3,(H,14,15)/t7?,8-/m0/s1
InChIKeyWZYLTUQKAOLMCA-MQWKRIRWSA-N
MW275.33 g/mol
LogP-0.02
Rot. Bonds3

About (8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 12821192) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is (8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID12821192
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name(8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCC(CS)C(=O)N1CC2(C[C@H]1C(=O)O)OCCO2
InChIInChI=1S/C11H17NO5S/c1-7(5-18)9(13)12-6-11(16-2-3-17-11)4-8(12)10(14)15/h7-8,18H,2-6H2,1H3,(H,14,15)/t7?,8-/m0/s1
InChIKeyWZYLTUQKAOLMCA-MQWKRIRWSA-N
XLogP-0.02
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-4,4-dimethoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12821148
1,4-Dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid, 7-(3-mercapto-2-methyl-1-oxopropyl)-, [S-(R*,R*)]-
CID 12821193
(2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12849464
(2S,4R)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12849465
(S)-1-(3-mercapto-2-methyl-1-oxopropyl)-4,4-dimethoxy-L-proline
CID 12821147
(2S,4R)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 12849462
(2S,4S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 12849463
(2S,4R)-4-(2-ethoxyethoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 14036326
(3S)-8,8-dimethyl-2-(2-methyl-3-sulfanylpropanoyl)-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 14036339
1-(3-mercapto-2-trifluoromethyl-1-oxopropyl)-4,4-dimethoxy-L-proline
CID 53833362
(2S,4R)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54398062
(2S)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 88129867

Frequently Asked Questions

What is the IUPAC name of (8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 12821192) is (8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is CC(CS)C(=O)N1CC2(C[C@H]1C(=O)O)OCCO2.
What is the InChIKey of (8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is WZYLTUQKAOLMCA-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-7(5-18)9(13)12-6-11(16-2-3-17-11)4-8(12)10(14)15/h7-8,18H,2-6H2,1H3,(H,14,15)/t7?,8-/m0/s1.
What are the key properties of (8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 12821192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).