(3S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-6,10-bis(sulfanylidene)-2-azaspiro[4.5]decane-3-carboxylic acid

C16H21NO4S3 — CID 22818896

IUPAC(3S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-6,10-bis(sulfanylidene)-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)C(=S)CCCC2=S
InChIInChI=1S/C16H21NO4S3/c1-9(7-24-10(2)18)14(19)17-8-16(6-11(17)15(20)21)12(22)4-3-5-13(16)23/h9,11H,3-8H2,1-2H3,(H,20,21)/t9-,11+/m1/s1
InChIKeyGFQKBJUPMSERKG-KOLCDFICSA-N
MW387.55 g/mol
LogP2.50
Rot. Bonds4

About (3S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-6,10-bis(sulfanylidene)-2-azaspiro[4.5]decane-3-carboxylic acid

(3S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-6,10-bis(sulfanylidene)-2-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 22818896) has the molecular formula C16H21NO4S3 and a molecular weight of 387.55 g/mol. Its IUPAC name is (3S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-6,10-bis(sulfanylidene)-2-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-6,10-bis(sulfanylidene)-2-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID22818896
Molecular FormulaC16H21NO4S3
Molecular Weight387.55 g/mol
Exact Mass387.06
IUPAC Name(3S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-6,10-bis(sulfanylidene)-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)C(=S)CCCC2=S
InChIInChI=1S/C16H21NO4S3/c1-9(7-24-10(2)18)14(19)17-8-16(6-11(17)15(20)21)12(22)4-3-5-13(16)23/h9,11H,3-8H2,1-2H3,(H,20,21)/t9-,11+/m1/s1
InChIKeyGFQKBJUPMSERKG-KOLCDFICSA-N
XLogP2.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-6,10-bis(sulfanylidene)-2-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-6,10-bis(sulfanylidene)-2-azaspiro[4.5]decane-3-carboxylic acid (CID 22818896) is (3S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-6,10-bis(sulfanylidene)-2-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-6,10-bis(sulfanylidene)-2-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-6,10-bis(sulfanylidene)-2-azaspiro[4.5]decane-3-carboxylic acid is CC(=O)SC[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)C(=S)CCCC2=S.
What is the InChIKey of (3S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-6,10-bis(sulfanylidene)-2-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is GFQKBJUPMSERKG-KOLCDFICSA-N. The full InChI is InChI=1S/C16H21NO4S3/c1-9(7-24-10(2)18)14(19)17-8-16(6-11(17)15(20)21)12(22)4-3-5-13(16)23/h9,11H,3-8H2,1-2H3,(H,20,21)/t9-,11+/m1/s1.
What are the key properties of (3S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-6,10-bis(sulfanylidene)-2-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-6,10-bis(sulfanylidene)-2-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 387.55 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-6,10-bis(sulfanylidene)-2-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 22818896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).