acetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H20N2O9S — CID 70469983

IUPACacetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](COC(=O)CN)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C14H20N2O9S/c1-7(17)24-6-25-13(20)10-14(2,3)26(21,22)12-8(11(19)16(10)12)5-23-9(18)4-15/h8,10,12H,4-6,15H2,1-3H3/t8-,10-,12+/m0/s1
InChIKeyFELZBDZICVIZRO-PTOFAABTSA-N
MW392.39 g/mol
LogP-2.09
Rot. Bonds6

About acetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

acetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70469983) has the molecular formula C14H20N2O9S and a molecular weight of 392.39 g/mol. Its IUPAC name is acetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70469983
Molecular FormulaC14H20N2O9S
Molecular Weight392.39 g/mol
Exact Mass392.09
IUPAC Nameacetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](COC(=O)CN)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C14H20N2O9S/c1-7(17)24-6-25-13(20)10-14(2,3)26(21,22)12-8(11(19)16(10)12)5-23-9(18)4-15/h8,10,12H,4-6,15H2,1-3H3/t8-,10-,12+/m0/s1
InChIKeyFELZBDZICVIZRO-PTOFAABTSA-N
XLogP-2.09
TPSA159.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 5-2.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 acetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of acetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70469983) is acetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for acetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for acetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](COC(=O)CN)[C@H]2S(=O)(=O)C1(C)C.
What is the InChIKey of acetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is FELZBDZICVIZRO-PTOFAABTSA-N. The full InChI is InChI=1S/C14H20N2O9S/c1-7(17)24-6-25-13(20)10-14(2,3)26(21,22)12-8(11(19)16(10)12)5-23-9(18)4-15/h8,10,12H,4-6,15H2,1-3H3/t8-,10-,12+/m0/s1.
What are the key properties of acetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
acetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 392.39 g/mol, XLogP of -2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70469983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).