2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C19H25N5O7S2 — CID 173439361

IUPAC2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCON=C(C(=O)NC1C(=O)N2CC(C)(C(=O)OCOC(=O)C(C)C)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C19H25N5O7S2/c1-9(2)16(27)30-8-31-17(28)19(3)6-24-14(26)12(15(24)33-7-19)22-13(25)11(23-29-4)10-5-32-18(20)21-10/h5,9,12,15H,6-8H2,1-4H3,(H2,20,21)(H,22,25)/t12?,15-,19?/m1/s1
InChIKeyLLYMBIIMLBKNRA-WXYZLBAPSA-N
MW499.57 g/mol
LogP0.18
Rot. Bonds8

About 2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173439361) has the molecular formula C19H25N5O7S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Name2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID173439361
Molecular FormulaC19H25N5O7S2
Molecular Weight499.57 g/mol
Exact Mass499.12
IUPAC Name2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCON=C(C(=O)NC1C(=O)N2CC(C)(C(=O)OCOC(=O)C(C)C)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C19H25N5O7S2/c1-9(2)16(27)30-8-31-17(28)19(3)6-24-14(26)12(15(24)33-7-19)22-13(25)11(23-29-4)10-5-32-18(20)21-10/h5,9,12,15H,6-8H2,1-4H3,(H2,20,21)(H,22,25)/t12?,15-,19?/m1/s1
InChIKeyLLYMBIIMLBKNRA-WXYZLBAPSA-N
XLogP0.18
TPSA162.51 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethoxycarbonyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173406530
1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173406550
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173108910
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173358699
benzhydryl (6R)-3-(2-amino-3,4-dioxocyclobuten-1-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173358686
1-methoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173421099
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1,3-dioxan-5-ylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173333984
propanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173425678
(6R)-3-(5-acetamido-1,3-thiazol-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173452550
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173420566
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173147490
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R)-3-(1-ethoxycarbonyloxyethoxycarbonyl)-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
CID 173402005

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of 2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173439361) is 2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for 2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for 2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CON=C(C(=O)NC1C(=O)N2CC(C)(C(=O)OCOC(=O)C(C)C)CS[C@H]12)c1csc(N)n1.
What is the InChIKey of 2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is LLYMBIIMLBKNRA-WXYZLBAPSA-N. The full InChI is InChI=1S/C19H25N5O7S2/c1-9(2)16(27)30-8-31-17(28)19(3)6-24-14(26)12(15(24)33-7-19)22-13(25)11(23-29-4)10-5-32-18(20)21-10/h5,9,12,15H,6-8H2,1-4H3,(H2,20,21)(H,22,25)/t12?,15-,19?/m1/s1.
What are the key properties of 2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 0.18, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173439361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).