(2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-sulfanyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C9H13NO4S2 — CID 12878682

IUPAC(2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-sulfanyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCO[C@@]1(S)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C9H13NO4S2/c1-8(2)4(5(11)12)10-6(13)9(15,14-3)7(10)16-8/h4,7,15H,1-3H3,(H,11,12)/t4-,7+,9+/m0/s1
InChIKeyZJUKMMUHDCVZOM-ZJKWWJTRSA-N
MW263.34 g/mol
LogP0.41
Rot. Bonds2

About (2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-sulfanyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-sulfanyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 12878682) has the molecular formula C9H13NO4S2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-sulfanyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-sulfanyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID12878682
Molecular FormulaC9H13NO4S2
Molecular Weight263.34 g/mol
Exact Mass263.03
IUPAC Name(2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-sulfanyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCO[C@@]1(S)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C9H13NO4S2/c1-8(2)4(5(11)12)10-6(13)9(15,14-3)7(10)16-8/h4,7,15H,1-3H3,(H,11,12)/t4-,7+,9+/m0/s1
InChIKeyZJUKMMUHDCVZOM-ZJKWWJTRSA-N
XLogP0.41
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-sulfanyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-sulfanyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 12878682) is (2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-sulfanyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-sulfanyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-sulfanyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CO[C@@]1(S)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.
What is the InChIKey of (2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-sulfanyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ZJUKMMUHDCVZOM-ZJKWWJTRSA-N. The full InChI is InChI=1S/C9H13NO4S2/c1-8(2)4(5(11)12)10-6(13)9(15,14-3)7(10)16-8/h4,7,15H,1-3H3,(H,11,12)/t4-,7+,9+/m0/s1.
What are the key properties of (2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-sulfanyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-sulfanyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-sulfanyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 12878682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).