methyl (6R)-4-acetamido-7-amino-3-methyl-8-oxo-4-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C17H21N3O4S — CID 70496616

IUPACmethyl (6R)-4-acetamido-7-amino-3-methyl-8-oxo-4-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCOC(=O)C1(C)CN2C(=O)C(N)[C@H]2SC1(NC(C)=O)c1ccccc1
InChIInChI=1S/C17H21N3O4S/c1-10(21)19-17(11-7-5-4-6-8-11)16(2,15(23)24-3)9-20-13(22)12(18)14(20)25-17/h4-8,12,14H,9,18H2,1-3H3,(H,19,21)/t12?,14-,16?,17?/m1/s1
InChIKeyZLXHGEWCCLPJGS-PDQHRLGMSA-N
MW363.44 g/mol
LogP0.40
Rot. Bonds3

About methyl (6R)-4-acetamido-7-amino-3-methyl-8-oxo-4-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

methyl (6R)-4-acetamido-7-amino-3-methyl-8-oxo-4-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70496616) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl (6R)-4-acetamido-7-amino-3-methyl-8-oxo-4-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-4-acetamido-7-amino-3-methyl-8-oxo-4-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID70496616
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Namemethyl (6R)-4-acetamido-7-amino-3-methyl-8-oxo-4-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCOC(=O)C1(C)CN2C(=O)C(N)[C@H]2SC1(NC(C)=O)c1ccccc1
InChIInChI=1S/C17H21N3O4S/c1-10(21)19-17(11-7-5-4-6-8-11)16(2,15(23)24-3)9-20-13(22)12(18)14(20)25-17/h4-8,12,14H,9,18H2,1-3H3,(H,19,21)/t12?,14-,16?,17?/m1/s1
InChIKeyZLXHGEWCCLPJGS-PDQHRLGMSA-N
XLogP0.40
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-4-acetamido-7-amino-3-methyl-8-oxo-4-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of methyl (6R)-4-acetamido-7-amino-3-methyl-8-oxo-4-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70496616) is methyl (6R)-4-acetamido-7-amino-3-methyl-8-oxo-4-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for methyl (6R)-4-acetamido-7-amino-3-methyl-8-oxo-4-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for methyl (6R)-4-acetamido-7-amino-3-methyl-8-oxo-4-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is COC(=O)C1(C)CN2C(=O)C(N)[C@H]2SC1(NC(C)=O)c1ccccc1.
What is the InChIKey of methyl (6R)-4-acetamido-7-amino-3-methyl-8-oxo-4-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is ZLXHGEWCCLPJGS-PDQHRLGMSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-10(21)19-17(11-7-5-4-6-8-11)16(2,15(23)24-3)9-20-13(22)12(18)14(20)25-17/h4-8,12,14H,9,18H2,1-3H3,(H,19,21)/t12?,14-,16?,17?/m1/s1.
What are the key properties of methyl (6R)-4-acetamido-7-amino-3-methyl-8-oxo-4-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
methyl (6R)-4-acetamido-7-amino-3-methyl-8-oxo-4-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-4-acetamido-7-amino-3-methyl-8-oxo-4-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70496616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).