3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid

C14H19NO9S — CID 13343987

IUPAC3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C14H19NO9S/c1-13(2,11(18)19)12(20)24-6-23-10(17)9-14(3,4)25(21,22)8-5-7(16)15(8)9/h8-9H,5-6H2,1-4H3,(H,18,19)/t8-,9+/m1/s1
InChIKeyWTYSNKMSQIOTJU-BDAKNGLRSA-N
MW377.37 g/mol
LogP-0.72
Rot. Bonds5

About 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid

3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 13343987) has the molecular formula C14H19NO9S and a molecular weight of 377.37 g/mol. Its IUPAC name is 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID13343987
Molecular FormulaC14H19NO9S
Molecular Weight377.37 g/mol
Exact Mass377.08
IUPAC Name3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C14H19NO9S/c1-13(2,11(18)19)12(20)24-6-23-10(17)9-14(3,4)25(21,22)8-5-7(16)15(8)9/h8-9H,5-6H2,1-4H3,(H,18,19)/t8-,9+/m1/s1
InChIKeyWTYSNKMSQIOTJU-BDAKNGLRSA-N
XLogP-0.72
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid (CID 13343987) is 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C.
What is the InChIKey of 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is WTYSNKMSQIOTJU-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H19NO9S/c1-13(2,11(18)19)12(20)24-6-23-10(17)9-14(3,4)25(21,22)8-5-7(16)15(8)9/h8-9H,5-6H2,1-4H3,(H,18,19)/t8-,9+/m1/s1.
What are the key properties of 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid?
3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 377.37 g/mol, XLogP of -0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 13343987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).