1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H28N2O7S — CID 54308338

IUPAC1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOCCOCC1=C(C(=O)OC(C)OC(=O)C(C)(C)C)N2C(=O)C(N)[C@@H]2SC1
InChIInChI=1S/C18H28N2O7S/c1-10(27-17(23)18(2,3)4)26-16(22)13-11(8-25-7-6-24-5)9-28-15-12(19)14(21)20(13)15/h10,12,15H,6-9,19H2,1-5H3/t10?,12?,15-/m0/s1
InChIKeySJCRTPLTJIWUTN-QHAMSDLMSA-N
MW416.50 g/mol
LogP0.62
Rot. Bonds8

About 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54308338) has the molecular formula C18H28N2O7S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54308338
Molecular FormulaC18H28N2O7S
Molecular Weight416.50 g/mol
Exact Mass416.16
IUPAC Name1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOCCOCC1=C(C(=O)OC(C)OC(=O)C(C)(C)C)N2C(=O)C(N)[C@@H]2SC1
InChIInChI=1S/C18H28N2O7S/c1-10(27-17(23)18(2,3)4)26-16(22)13-11(8-25-7-6-24-5)9-28-15-12(19)14(21)20(13)15/h10,12,15H,6-9,19H2,1-5H3/t10?,12?,15-/m0/s1
InChIKeySJCRTPLTJIWUTN-QHAMSDLMSA-N
XLogP0.62
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid
CID 22853304
1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54504854
1-propan-2-yloxycarbonyloxyethyl (6R)-7-amino-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139616535
1-(2,2-dimethylpropanoyloxy)ethyl (6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67721719
1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88660350
(6S)-7-amino-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54050680
1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70387084
2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-(1,2-oxazol-3-yloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139715773
acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 22797202
(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl acetate
CID 22184286
benzhydryl 7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13127402
benzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11744640

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54308338) is 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COCCOCC1=C(C(=O)OC(C)OC(=O)C(C)(C)C)N2C(=O)C(N)[C@@H]2SC1.
What is the InChIKey of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is SJCRTPLTJIWUTN-QHAMSDLMSA-N. The full InChI is InChI=1S/C18H28N2O7S/c1-10(27-17(23)18(2,3)4)26-16(22)13-11(8-25-7-6-24-5)9-28-15-12(19)14(21)20(13)15/h10,12,15H,6-9,19H2,1-5H3/t10?,12?,15-/m0/s1.
What are the key properties of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 0.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(2-methoxyethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54308338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).