(3S)-8,8-dimethyl-2-(2-methyl-3-sulfanylpropanoyl)-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid

C14H23NO5S — CID 14036339

IUPAC(3S)-8,8-dimethyl-2-(2-methyl-3-sulfanylpropanoyl)-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(CS)C(=O)N1CC2(C[C@H]1C(=O)O)OCC(C)(C)CO2
InChIInChI=1S/C14H23NO5S/c1-9(5-21)11(16)15-6-14(4-10(15)12(17)18)19-7-13(2,3)8-20-14/h9-10,21H,4-8H2,1-3H3,(H,17,18)/t9?,10-/m0/s1
InChIKeyGJDWWCHRBQCCFJ-AXDSSHIGSA-N
MW317.41 g/mol
LogP1.01
Rot. Bonds3

About (3S)-8,8-dimethyl-2-(2-methyl-3-sulfanylpropanoyl)-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid

(3S)-8,8-dimethyl-2-(2-methyl-3-sulfanylpropanoyl)-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 14036339) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is (3S)-8,8-dimethyl-2-(2-methyl-3-sulfanylpropanoyl)-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8,8-dimethyl-2-(2-methyl-3-sulfanylpropanoyl)-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID14036339
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name(3S)-8,8-dimethyl-2-(2-methyl-3-sulfanylpropanoyl)-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(CS)C(=O)N1CC2(C[C@H]1C(=O)O)OCC(C)(C)CO2
InChIInChI=1S/C14H23NO5S/c1-9(5-21)11(16)15-6-14(4-10(15)12(17)18)19-7-13(2,3)8-20-14/h9-10,21H,4-8H2,1-3H3,(H,17,18)/t9?,10-/m0/s1
InChIKeyGJDWWCHRBQCCFJ-AXDSSHIGSA-N
XLogP1.01
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-8,8-dimethyl-2-(2-methyl-3-sulfanylpropanoyl)-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8,8-dimethyl-2-(2-methyl-3-sulfanylpropanoyl)-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid (CID 14036339) is (3S)-8,8-dimethyl-2-(2-methyl-3-sulfanylpropanoyl)-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8,8-dimethyl-2-(2-methyl-3-sulfanylpropanoyl)-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8,8-dimethyl-2-(2-methyl-3-sulfanylpropanoyl)-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid is CC(CS)C(=O)N1CC2(C[C@H]1C(=O)O)OCC(C)(C)CO2.
What is the InChIKey of (3S)-8,8-dimethyl-2-(2-methyl-3-sulfanylpropanoyl)-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is GJDWWCHRBQCCFJ-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-9(5-21)11(16)15-6-14(4-10(15)12(17)18)19-7-13(2,3)8-20-14/h9-10,21H,4-8H2,1-3H3,(H,17,18)/t9?,10-/m0/s1.
What are the key properties of (3S)-8,8-dimethyl-2-(2-methyl-3-sulfanylpropanoyl)-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-8,8-dimethyl-2-(2-methyl-3-sulfanylpropanoyl)-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8,8-dimethyl-2-(2-methyl-3-sulfanylpropanoyl)-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 14036339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).