(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

C11H15N7O4S — CID 121006452

IUPAC(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
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cn3nnc(N)n3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C11H15N7O4S/c1-11(2)6(9(21)22)18-7(20)5(8(18)23-11)13-4(19)3-17-15-10(12)14-16-17/h5-6,8H,3H2,1-2H3,(H2,12,15)(H,13,19)(H,21,22)/t5-,6+,8-/m1/s1
InChIKeyUYZSORRDFJWHTF-GKROBHDKSA-N
MW341.35 g/mol
LogP-2.11
Rot. Bonds4

About (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

(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 (PubChem CID 121006452) has the molecular formula C11H15N7O4S and a molecular weight of 341.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121006452
Molecular FormulaC11H15N7O4S
Molecular Weight341.35 g/mol
Exact Mass341.09
IUPAC Name(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
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cn3nnc(N)n3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C11H15N7O4S/c1-11(2)6(9(21)22)18-7(20)5(8(18)23-11)13-4(19)3-17-15-10(12)14-16-17/h5-6,8H,3H2,1-2H3,(H2,12,15)(H,13,19)(H,21,22)/t5-,6+,8-/m1/s1
InChIKeyUYZSORRDFJWHTF-GKROBHDKSA-N
XLogP-2.11
TPSA156.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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-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)-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
(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)-6-[[2-(5-aminotetrazol-2-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)S[C@@H]2[C@H](NC(=O)Cn3nnc(N)n3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is UYZSORRDFJWHTF-GKROBHDKSA-N. The full InChI is InChI=1S/C11H15N7O4S/c1-11(2)6(9(21)22)18-7(20)5(8(18)23-11)13-4(19)3-17-15-10(12)14-16-17/h5-6,8H,3H2,1-2H3,(H2,12,15)(H,13,19)(H,21,22)/t5-,6+,8-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 341.35 g/mol, XLogP of -2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121006452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).