2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C16H24N2O4S — CID 70635280

IUPAC2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESC=CC(C)(C)OC(=O)C1(C(=O)C(C)C)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C16H24N2O4S/c1-6-15(4,5)22-14(21)16(11(19)9(2)3)7-18-12(20)10(17)13(18)23-8-16/h6,9-10,13H,1,7-8,17H2,2-5H3/t10?,13-,16?/m1/s1
InChIKeySGCQQGHNMZYKSJ-XNVJVGRKSA-N
MW340.45 g/mol
LogP0.95
Rot. Bonds5

About 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70635280) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID70635280
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESC=CC(C)(C)OC(=O)C1(C(=O)C(C)C)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C16H24N2O4S/c1-6-15(4,5)22-14(21)16(11(19)9(2)3)7-18-12(20)10(17)13(18)23-8-16/h6,9-10,13H,1,7-8,17H2,2-5H3/t10?,13-,16?/m1/s1
InChIKeySGCQQGHNMZYKSJ-XNVJVGRKSA-N
XLogP0.95
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R)-7-amino-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70636676
2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70635278
benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70396610
(6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70635162
(6R)-7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67709719
(6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 70362259
(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 67768665
(6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70357820
tert-butyl (6R)-7-amino-8-oxo-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70609745
2,2-dimethylpropanoyloxymethyl (6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70387782
(6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67712618
benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67939127

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70635280) is 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is C=CC(C)(C)OC(=O)C1(C(=O)C(C)C)CS[C@@H]2C(N)C(=O)N2C1.
What is the InChIKey of 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is SGCQQGHNMZYKSJ-XNVJVGRKSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-6-15(4,5)22-14(21)16(11(19)9(2)3)7-18-12(20)10(17)13(18)23-8-16/h6,9-10,13H,1,7-8,17H2,2-5H3/t10?,13-,16?/m1/s1.
What are the key properties of 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 340.45 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl (6R)-7-amino-3-(2-methylpropanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70635280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).