(6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C12H18N2O4S — CID 67770651

IUPAC(6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCC1=C(C(=O)C(C)(C)C)N2C(=O)C(N)[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C12H18N2O4S/c1-6-5-19(17,18)11-7(13)10(16)14(11)8(6)9(15)12(2,3)4/h7,11H,5,13H2,1-4H3/t7?,11-/m0/s1
InChIKeyHHVLJBAXWVANRZ-QRIDDKLISA-N
MW286.35 g/mol
LogP-0.20
Rot. Bonds1

About (6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 67770651) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID67770651
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCC1=C(C(=O)C(C)(C)C)N2C(=O)C(N)[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C12H18N2O4S/c1-6-5-19(17,18)11-7(13)10(16)14(11)8(6)9(15)12(2,3)4/h7,11H,5,13H2,1-4H3/t7?,11-/m0/s1
InChIKeyHHVLJBAXWVANRZ-QRIDDKLISA-N
XLogP-0.20
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 67770651) is (6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is CC1=C(C(=O)C(C)(C)C)N2C(=O)C(N)[C@@H]2S(=O)(=O)C1.
What is the InChIKey of (6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is HHVLJBAXWVANRZ-QRIDDKLISA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-6-5-19(17,18)11-7(13)10(16)14(11)8(6)9(15)12(2,3)4/h7,11H,5,13H2,1-4H3/t7?,11-/m0/s1.
What are the key properties of (6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 286.35 g/mol, XLogP of -0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 67770651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).