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

C15H16N2O6S — CID 70516242

IUPAC(2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)C(NC(=O)c3ccccc3)[C@H]2S1(=O)=O
InChIInChI=1S/C15H16N2O6S/c1-15(2)10(14(20)21)17-12(19)9(13(17)24(15,22)23)16-11(18)8-6-4-3-5-7-8/h3-7,9-10,13H,1-2H3,(H,16,18)(H,20,21)/t9?,10-,13+/m0/s1
InChIKeyMJYNWHOUKOJBBN-QQIFVLEESA-N
MW352.37 g/mol
LogP-0.39
Rot. Bonds3

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

(2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70516242) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is (2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70516242
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Name(2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)C(NC(=O)c3ccccc3)[C@H]2S1(=O)=O
InChIInChI=1S/C15H16N2O6S/c1-15(2)10(14(20)21)17-12(19)9(13(17)24(15,22)23)16-11(18)8-6-4-3-5-7-8/h3-7,9-10,13H,1-2H3,(H,16,18)(H,20,21)/t9?,10-,13+/m0/s1
InChIKeyMJYNWHOUKOJBBN-QQIFVLEESA-N
XLogP-0.39
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70516242) is (2S,5R)-6-benzamido-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)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)[C@H](C(=O)O)N2C(=O)C(NC(=O)c3ccccc3)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is MJYNWHOUKOJBBN-QQIFVLEESA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-15(2)10(14(20)21)17-12(19)9(13(17)24(15,22)23)16-11(18)8-6-4-3-5-7-8/h3-7,9-10,13H,1-2H3,(H,16,18)(H,20,21)/t9?,10-,13+/m0/s1.
What are the key properties of (2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 352.37 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70516242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).