(6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H19NO6S — CID 18602460

IUPAC(6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](OCOC(=O)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=CSC12
InChIInChI=1S/C14H19NO6S/c1-7(20-6-21-13(19)14(2,3)4)9-10(16)15-8(12(17)18)5-22-11(9)15/h5,7,9,11H,6H2,1-4H3,(H,17,18)/t7-,9+,11?/m1/s1
InChIKeyJKBIFEKPAXPQHW-HTDYCOQPSA-N
MW329.37 g/mol
LogP1.40
Rot. Bonds5

About (6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 18602460) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is (6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID18602460
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name(6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](OCOC(=O)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=CSC12
InChIInChI=1S/C14H19NO6S/c1-7(20-6-21-13(19)14(2,3)4)9-10(16)15-8(12(17)18)5-22-11(9)15/h5,7,9,11H,6H2,1-4H3,(H,17,18)/t7-,9+,11?/m1/s1
InChIKeyJKBIFEKPAXPQHW-HTDYCOQPSA-N
XLogP1.40
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 18602460) is (6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](OCOC(=O)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=CSC12.
What is the InChIKey of (6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is JKBIFEKPAXPQHW-HTDYCOQPSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-7(20-6-21-13(19)14(2,3)4)9-10(16)15-8(12(17)18)5-22-11(9)15/h5,7,9,11H,6H2,1-4H3,(H,17,18)/t7-,9+,11?/m1/s1.
What are the key properties of (6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 329.37 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 18602460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).