(2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one

C13H23N3O2S — CID 169318518

IUPAC(2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one
SMILESCC(=O)N1CCSC12CCN(C(=O)[C@@H](N)C(C)C)C2
InChIInChI=1S/C13H23N3O2S/c1-9(2)11(14)12(18)15-5-4-13(8-15)16(10(3)17)6-7-19-13/h9,11H,4-8,14H2,1-3H3/t11-,13?/m0/s1
InChIKeyJAVYFPSDPNVQHF-AMGKYWFPSA-N
MW285.41 g/mol
LogP0.49
Rot. Bonds2

About (2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one

(2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one (PubChem CID 169318518) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is (2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one
PubChem CID169318518
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name(2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one
SMILESCC(=O)N1CCSC12CCN(C(=O)[C@@H](N)C(C)C)C2
InChIInChI=1S/C13H23N3O2S/c1-9(2)11(14)12(18)15-5-4-13(8-15)16(10(3)17)6-7-19-13/h9,11H,4-8,14H2,1-3H3/t11-,13?/m0/s1
InChIKeyJAVYFPSDPNVQHF-AMGKYWFPSA-N
XLogP0.49
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one with MolForge

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Related Compounds

1-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-2-amino-3-methylbutan-1-one
CID 71632593
2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decan-9-yl]propan-1-one
CID 169318384
(2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one
CID 170385059
1-(4-acetyl-1-thia-4,8-diazaspiro[4.5]decan-8-yl)-2,2-dimethylpropan-1-one
CID 169318639
2-amino-1-(6-azaspiro[3.4]octan-6-yl)-3-methylbutan-1-one
CID 119326633
1-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)ethanone
CID 169318473
2-amino-1-(4,4-dimethylpiperidin-1-yl)-3-methylbutan-1-one
CID 62930579
1-(2-amino-3-methylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981591
2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 119333395
2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 43210684
(2R)-2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 28787387
2-amino-1-(8-azaspiro[4.5]decan-8-yl)-3-methylbutan-1-one
CID 63163646

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one?
The IUPAC name of (2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one (CID 169318518) is (2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one.
What is the SMILES notation for (2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one?
The canonical SMILES for (2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one is CC(=O)N1CCSC12CCN(C(=O)[C@@H](N)C(C)C)C2.
What is the InChIKey of (2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one?
The InChIKey is JAVYFPSDPNVQHF-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-9(2)11(14)12(18)15-5-4-13(8-15)16(10(3)17)6-7-19-13/h9,11H,4-8,14H2,1-3H3/t11-,13?/m0/s1.
What are the key properties of (2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one?
(2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one has a molecular weight of 285.41 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one is sourced from PubChem (CID 169318518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).