(2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

C10H13NO5S — CID 135196970

IUPAC(2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESC[C@@H]1C(=O)N2[C@@H]1SC[C@H](CC(=O)O)[C@H]2C(=O)O
InChIInChI=1S/C10H13NO5S/c1-4-8(14)11-7(10(15)16)5(2-6(12)13)3-17-9(4)11/h4-5,7,9H,2-3H2,1H3,(H,12,13)(H,15,16)/t4-,5+,7+,9-/m1/s1
InChIKeyNKGJWLQTWSKSON-LSSCIPKCSA-N
MW259.28 g/mol
LogP0.08
Rot. Bonds3

About (2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

(2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 135196970) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is (2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
PubChem CID135196970
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name(2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESC[C@@H]1C(=O)N2[C@@H]1SC[C@H](CC(=O)O)[C@H]2C(=O)O
InChIInChI=1S/C10H13NO5S/c1-4-8(14)11-7(10(15)16)5(2-6(12)13)3-17-9(4)11/h4-5,7,9H,2-3H2,1H3,(H,12,13)(H,15,16)/t4-,5+,7+,9-/m1/s1
InChIKeyNKGJWLQTWSKSON-LSSCIPKCSA-N
XLogP0.08
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The IUPAC name of (2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (CID 135196970) is (2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The canonical SMILES for (2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is C[C@@H]1C(=O)N2[C@@H]1SC[C@H](CC(=O)O)[C@H]2C(=O)O.
What is the InChIKey of (2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The InChIKey is NKGJWLQTWSKSON-LSSCIPKCSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-4-8(14)11-7(10(15)16)5(2-6(12)13)3-17-9(4)11/h4-5,7,9H,2-3H2,1H3,(H,12,13)(H,15,16)/t4-,5+,7+,9-/m1/s1.
What are the key properties of (2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
(2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 259.28 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 135196970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).