(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

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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).