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

C10H13NO7S — CID 53324786

IUPAC(2S,5R,6R)-6-(carboxymethyl)-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@@H](CC(=O)O)[C@H]2S1(=O)=O
InChIInChI=1S/C10H13NO7S/c1-10(2)6(9(15)16)11-7(14)4(3-5(12)13)8(11)19(10,17)18/h4,6,8H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6+,8-/m1/s1
InChIKeyLOWCQEDPHDQDQS-GZDOIFTASA-N
MW291.28 g/mol
LogP-1.09
Rot. Bonds3

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

(2S,5R,6R)-6-(carboxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 53324786) has the molecular formula C10H13NO7S and a molecular weight of 291.28 g/mol. Its IUPAC name is (2S,5R,6R)-6-(carboxymethyl)-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-(carboxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID53324786
Molecular FormulaC10H13NO7S
Molecular Weight291.28 g/mol
Exact Mass291.04
IUPAC Name(2S,5R,6R)-6-(carboxymethyl)-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@@H](CC(=O)O)[C@H]2S1(=O)=O
InChIInChI=1S/C10H13NO7S/c1-10(2)6(9(15)16)11-7(14)4(3-5(12)13)8(11)19(10,17)18/h4,6,8H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6+,8-/m1/s1
InChIKeyLOWCQEDPHDQDQS-GZDOIFTASA-N
XLogP-1.09
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5R,6R)-6-(carboxymethyl)-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-(carboxymethyl)-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-(carboxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 53324786) is (2S,5R,6R)-6-(carboxymethyl)-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-(carboxymethyl)-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-(carboxymethyl)-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@@H](CC(=O)O)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R,6R)-6-(carboxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is LOWCQEDPHDQDQS-GZDOIFTASA-N. The full InChI is InChI=1S/C10H13NO7S/c1-10(2)6(9(15)16)11-7(14)4(3-5(12)13)8(11)19(10,17)18/h4,6,8H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6+,8-/m1/s1.
What are the key properties of (2S,5R,6R)-6-(carboxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-(carboxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 291.28 g/mol, XLogP of -1.09, 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-(carboxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 53324786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).