2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

C14H22N2O6S — CID 70444920

IUPAC2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)C1(CN)CN2C(=O)[C@H](CO)[C@H]2S1
InChIInChI=1S/C14H22N2O6S/c1-13(2,3)11(19)21-7-22-12(20)14(5-15)6-16-9(18)8(4-17)10(16)23-14/h8,10,17H,4-7,15H2,1-3H3/t8-,10+,14?/m0/s1
InChIKeyDBLYEVOGHRDXQW-IGJCITFPSA-N
MW346.41 g/mol
LogP-0.70
Rot. Bonds5

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 70444920) has the molecular formula C14H22N2O6S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID70444920
Molecular FormulaC14H22N2O6S
Molecular Weight346.41 g/mol
Exact Mass346.12
IUPAC Name2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)C1(CN)CN2C(=O)[C@H](CO)[C@H]2S1
InChIInChI=1S/C14H22N2O6S/c1-13(2,3)11(19)21-7-22-12(20)14(5-15)6-16-9(18)8(4-17)10(16)23-14/h8,10,17H,4-7,15H2,1-3H3/t8-,10+,14?/m0/s1
InChIKeyDBLYEVOGHRDXQW-IGJCITFPSA-N
XLogP-0.70
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 70444920) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is CC(C)(C)C(=O)OCOC(=O)C1(CN)CN2C(=O)[C@H](CO)[C@H]2S1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is DBLYEVOGHRDXQW-IGJCITFPSA-N. The full InChI is InChI=1S/C14H22N2O6S/c1-13(2,3)11(19)21-7-22-12(20)14(5-15)6-16-9(18)8(4-17)10(16)23-14/h8,10,17H,4-7,15H2,1-3H3/t8-,10+,14?/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 346.41 g/mol, XLogP of -0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 70444920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).