3-[(6S)-7-amino-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2,2-dimethylpropanoic acid

C12H17BrN2O4S — CID 18603831

IUPAC3-[(6S)-7-amino-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1=C(CBr)CS(=O)[C@H]2C(N)C(=O)N12)C(=O)O
InChIInChI=1S/C12H17BrN2O4S/c1-12(2,11(17)18)3-7-6(4-13)5-20(19)10-8(14)9(16)15(7)10/h8,10H,3-5,14H2,1-2H3,(H,17,18)/t8?,10-,20?/m0/s1
InChIKeyMDJLZPFYDNIMIN-ORTZRFEBSA-N
MW365.25 g/mol
LogP0.39
Rot. Bonds4

About 3-[(6S)-7-amino-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2,2-dimethylpropanoic acid

3-[(6S)-7-amino-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 18603831) has the molecular formula C12H17BrN2O4S and a molecular weight of 365.25 g/mol. Its IUPAC name is 3-[(6S)-7-amino-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(6S)-7-amino-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2,2-dimethylpropanoic acid
PubChem CID18603831
Molecular FormulaC12H17BrN2O4S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Name3-[(6S)-7-amino-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1=C(CBr)CS(=O)[C@H]2C(N)C(=O)N12)C(=O)O
InChIInChI=1S/C12H17BrN2O4S/c1-12(2,11(17)18)3-7-6(4-13)5-20(19)10-8(14)9(16)15(7)10/h8,10H,3-5,14H2,1-2H3,(H,17,18)/t8?,10-,20?/m0/s1
InChIKeyMDJLZPFYDNIMIN-ORTZRFEBSA-N
XLogP0.39
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-7-amino-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(6S)-7-amino-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2,2-dimethylpropanoic acid (CID 18603831) is 3-[(6S)-7-amino-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(6S)-7-amino-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(6S)-7-amino-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2,2-dimethylpropanoic acid is CC(C)(CC1=C(CBr)CS(=O)[C@H]2C(N)C(=O)N12)C(=O)O.
What is the InChIKey of 3-[(6S)-7-amino-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is MDJLZPFYDNIMIN-ORTZRFEBSA-N. The full InChI is InChI=1S/C12H17BrN2O4S/c1-12(2,11(17)18)3-7-6(4-13)5-20(19)10-8(14)9(16)15(7)10/h8,10H,3-5,14H2,1-2H3,(H,17,18)/t8?,10-,20?/m0/s1.
What are the key properties of 3-[(6S)-7-amino-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2,2-dimethylpropanoic acid?
3-[(6S)-7-amino-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 365.25 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-7-amino-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 18603831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).