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

C10H12N2O5S — CID 170454853

IUPAC(2S,5R,6R)-3,3-dimethyl-6-(oxaldehydoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C=O)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C10H12N2O5S/c1-10(2)6(9(16)17)12-7(15)5(8(12)18-10)11-4(14)3-13/h3,5-6,8H,1-2H3,(H,11,14)(H,16,17)/t5-,6+,8-/m1/s1
InChIKeyIZGDDZCBZBJXID-GKROBHDKSA-N
MW272.28 g/mol
LogP-1.18
Rot. Bonds3

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

(2S,5R,6R)-3,3-dimethyl-6-(oxaldehydoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 170454853) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-6-(oxaldehydoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-3,3-dimethyl-6-(oxaldehydoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID170454853
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Name(2S,5R,6R)-3,3-dimethyl-6-(oxaldehydoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C=O)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C10H12N2O5S/c1-10(2)6(9(16)17)12-7(15)5(8(12)18-10)11-4(14)3-13/h3,5-6,8H,1-2H3,(H,11,14)(H,16,17)/t5-,6+,8-/m1/s1
InChIKeyIZGDDZCBZBJXID-GKROBHDKSA-N
XLogP-1.18
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Aminopenicillanic acid
CID 11082
Almecillin
CID 71365
(2S,5R,6R)-6-azaniumyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7057887
Hypericum
CID 9548591
Butylmercaptomethylpenicillin
CID 201537
Rit 2214
CID 198349
6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
CID 162
(5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 12228590
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-((1-oxohexyl)amino)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
CID 107556
Sodium 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate
CID 23687233
6-Sulfoaminopenicillanic acid
CID 134331
Penicilloic acid
CID 52921568

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-(oxaldehydoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-(oxaldehydoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 170454853) is (2S,5R,6R)-3,3-dimethyl-6-(oxaldehydoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-6-(oxaldehydoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-6-(oxaldehydoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)C=O)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-6-(oxaldehydoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is IZGDDZCBZBJXID-GKROBHDKSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-10(2)6(9(16)17)12-7(15)5(8(12)18-10)11-4(14)3-13/h3,5-6,8H,1-2H3,(H,11,14)(H,16,17)/t5-,6+,8-/m1/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-6-(oxaldehydoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-3,3-dimethyl-6-(oxaldehydoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 272.28 g/mol, XLogP of -1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-6-(oxaldehydoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 170454853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).