6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H18BrN3O4S — CID 91987969

IUPAC6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(NC(=O)C(N)c3ccc(Br)cc3)C(=O)N2C1C(=O)O
InChIInChI=1S/C16H18BrN3O4S/c1-16(2)11(15(23)24)20-13(22)10(14(20)25-16)19-12(21)9(18)7-3-5-8(17)6-4-7/h3-6,9-11,14H,18H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyYHGWQHFZQZNZCJ-UHFFFAOYSA-N
MW428.31 g/mol
LogP1.08
Rot. Bonds4

About 6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 91987969) has the molecular formula C16H18BrN3O4S and a molecular weight of 428.31 g/mol. Its IUPAC name is 6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID91987969
Molecular FormulaC16H18BrN3O4S
Molecular Weight428.31 g/mol
Exact Mass427.02
IUPAC Name6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(NC(=O)C(N)c3ccc(Br)cc3)C(=O)N2C1C(=O)O
InChIInChI=1S/C16H18BrN3O4S/c1-16(2)11(15(23)24)20-13(22)10(14(20)25-16)19-12(21)9(18)7-3-5-8(17)6-4-7/h3-6,9-11,14H,18H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyYHGWQHFZQZNZCJ-UHFFFAOYSA-N
XLogP1.08
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 91987969) is 6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2C(NC(=O)C(N)c3ccc(Br)cc3)C(=O)N2C1C(=O)O.
What is the InChIKey of 6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is YHGWQHFZQZNZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O4S/c1-16(2)11(15(23)24)20-13(22)10(14(20)25-16)19-12(21)9(18)7-3-5-8(17)6-4-7/h3-6,9-11,14H,18H2,1-2H3,(H,19,21)(H,23,24).
What are the key properties of 6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 428.31 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 91987969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).