(3R)-8-methyl-4-[(2R)-2-methyl-3-sulfanylpropanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C13H22N2O3S2 — CID 88676857

IUPAC(3R)-8-methyl-4-[(2R)-2-methyl-3-sulfanylpropanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESC[C@@H](CS)C(=O)N1[C@H](C(=O)O)CSC12CCN(C)CC2
InChIInChI=1S/C13H22N2O3S2/c1-9(7-19)11(16)15-10(12(17)18)8-20-13(15)3-5-14(2)6-4-13/h9-10,19H,3-8H2,1-2H3,(H,17,18)/t9-,10-/m0/s1
InChIKeySUXCLEWCEXQPJZ-UWVGGRQHSA-N
MW318.46 g/mol
LogP1.00
Rot. Bonds3

About (3R)-8-methyl-4-[(2R)-2-methyl-3-sulfanylpropanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-8-methyl-4-[(2R)-2-methyl-3-sulfanylpropanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 88676857) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3R)-8-methyl-4-[(2R)-2-methyl-3-sulfanylpropanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-methyl-4-[(2R)-2-methyl-3-sulfanylpropanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID88676857
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name(3R)-8-methyl-4-[(2R)-2-methyl-3-sulfanylpropanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESC[C@@H](CS)C(=O)N1[C@H](C(=O)O)CSC12CCN(C)CC2
InChIInChI=1S/C13H22N2O3S2/c1-9(7-19)11(16)15-10(12(17)18)8-20-13(15)3-5-14(2)6-4-13/h9-10,19H,3-8H2,1-2H3,(H,17,18)/t9-,10-/m0/s1
InChIKeySUXCLEWCEXQPJZ-UWVGGRQHSA-N
XLogP1.00
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.00
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

YS 980
CID 171857
(4R)-3-[(2R)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 15572382
4-Acetyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 6624830
8-Methyl-4-propionyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 20887697
4-Thiazolidinecarboxylic acid, 3-(3-mercapto-2-methyl-1-oxopropyl)-
CID 9859502
3-[3-(Acetylsulfanyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 12889988
2,2-Dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 12889991
(4R)-3-[(2S)-2-methyl-3-(propyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 13019482
2,2-Dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 13267664
(3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 13267667
4-(3-Acetylsulfanyl-2-methylpropanoyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 13267673
8-Methyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 13267675

Frequently Asked Questions

What is the IUPAC name of (3R)-8-methyl-4-[(2R)-2-methyl-3-sulfanylpropanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-8-methyl-4-[(2R)-2-methyl-3-sulfanylpropanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 88676857) is (3R)-8-methyl-4-[(2R)-2-methyl-3-sulfanylpropanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-8-methyl-4-[(2R)-2-methyl-3-sulfanylpropanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-8-methyl-4-[(2R)-2-methyl-3-sulfanylpropanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid is C[C@@H](CS)C(=O)N1[C@H](C(=O)O)CSC12CCN(C)CC2.
What is the InChIKey of (3R)-8-methyl-4-[(2R)-2-methyl-3-sulfanylpropanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is SUXCLEWCEXQPJZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-9(7-19)11(16)15-10(12(17)18)8-20-13(15)3-5-14(2)6-4-13/h9-10,19H,3-8H2,1-2H3,(H,17,18)/t9-,10-/m0/s1.
What are the key properties of (3R)-8-methyl-4-[(2R)-2-methyl-3-sulfanylpropanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-8-methyl-4-[(2R)-2-methyl-3-sulfanylpropanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 318.46 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-methyl-4-[(2R)-2-methyl-3-sulfanylpropanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 88676857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).