(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-2-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C11H14N6O4S — CID 121223669

IUPAC(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-2-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cn3ncnn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C11H14N6O4S/c1-11(2)7(10(20)21)17-8(19)6(9(17)22-11)14-5(18)3-16-13-4-12-15-16/h4,6-7,9H,3H2,1-2H3,(H,14,18)(H,20,21)/t6-,7+,9-/m1/s1
InChIKeyGQASHVXSVLOSHK-BKPPORCPSA-N
MW326.34 g/mol
LogP-1.70
Rot. Bonds4

About (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-2-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-2-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 121223669) has the molecular formula C11H14N6O4S and a molecular weight of 326.34 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-2-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-2-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID121223669
Molecular FormulaC11H14N6O4S
Molecular Weight326.34 g/mol
Exact Mass326.08
IUPAC Name(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-2-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cn3ncnn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C11H14N6O4S/c1-11(2)7(10(20)21)17-8(19)6(9(17)22-11)14-5(18)3-16-13-4-12-15-16/h4,6-7,9H,3H2,1-2H3,(H,14,18)(H,20,21)/t6-,7+,9-/m1/s1
InChIKeyGQASHVXSVLOSHK-BKPPORCPSA-N
XLogP-1.70
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-2-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56607729
3-Methyl-7-oxo-3-(tetrazol-2-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57152505
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 121002992
(2S,5R,6R)-3,3-dimethyl-6-[[2-(5-methyltetrazol-2-yl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 121003730
(2S,5R,6R)-6-[[2-(5-aminotetrazol-2-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 121006452
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 121223670

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-2-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-2-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 121223669) is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-2-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-2-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-2-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)Cn3ncnn3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-2-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is GQASHVXSVLOSHK-BKPPORCPSA-N. The full InChI is InChI=1S/C11H14N6O4S/c1-11(2)7(10(20)21)17-8(19)6(9(17)22-11)14-5(18)3-16-13-4-12-15-16/h4,6-7,9H,3H2,1-2H3,(H,14,18)(H,20,21)/t6-,7+,9-/m1/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-2-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-2-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 326.34 g/mol, XLogP of -1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-2-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 121223669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).