(2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C14H22N2O6S — CID 53322133

IUPAC(2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)(C)C(=O)NC[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C14H22N2O6S/c1-13(2,3)12(20)15-6-7-9(17)16-8(11(18)19)14(4,5)23(21,22)10(7)16/h7-8,10H,6H2,1-5H3,(H,15,20)(H,18,19)/t7-,8+,10-/m1/s1
InChIKeyFRIMCEIDGRGZDW-KHQFGBGNSA-N
MW346.41 g/mol
LogP-0.41
Rot. Bonds3

About (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 53322133) has the molecular formula C14H22N2O6S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID53322133
Molecular FormulaC14H22N2O6S
Molecular Weight346.41 g/mol
Exact Mass346.12
IUPAC Name(2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)(C)C(=O)NC[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C14H22N2O6S/c1-13(2,3)12(20)15-6-7-9(17)16-8(11(18)19)14(4,5)23(21,22)10(7)16/h7-8,10H,6H2,1-5H3,(H,15,20)(H,18,19)/t7-,8+,10-/m1/s1
InChIKeyFRIMCEIDGRGZDW-KHQFGBGNSA-N
XLogP-0.41
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 53322133) is (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)(C)C(=O)NC[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12.
What is the InChIKey of (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is FRIMCEIDGRGZDW-KHQFGBGNSA-N. The full InChI is InChI=1S/C14H22N2O6S/c1-13(2,3)12(20)15-6-7-9(17)16-8(11(18)19)14(4,5)23(21,22)10(7)16/h7-8,10H,6H2,1-5H3,(H,15,20)(H,18,19)/t7-,8+,10-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 53322133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).