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

C9H13N3O4S — CID 56633924

IUPAC(2S,5R,6R)-2-amino-6-formamido-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)C(=O)N2[C@@]1(N)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-8(2)9(10,7(15)16)12-5(14)4(11-3-13)6(12)17-8/h3-4,6H,10H2,1-2H3,(H,11,13)(H,15,16)/t4-,6-,9+/m1/s1
InChIKeySTQLGGUOTWRFFM-OIQWARKNSA-N
MW259.29 g/mol
LogP-1.47
Rot. Bonds3

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

(2S,5R,6R)-2-amino-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 56633924) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is (2S,5R,6R)-2-amino-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-2-amino-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID56633924
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name(2S,5R,6R)-2-amino-6-formamido-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)C(=O)N2[C@@]1(N)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-8(2)9(10,7(15)16)12-5(14)4(11-3-13)6(12)17-8/h3-4,6H,10H2,1-2H3,(H,11,13)(H,15,16)/t4-,6-,9+/m1/s1
InChIKeySTQLGGUOTWRFFM-OIQWARKNSA-N
XLogP-1.47
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-2-amino-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-2-amino-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 56633924) is (2S,5R,6R)-2-amino-6-formamido-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)-2-amino-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-2-amino-6-formamido-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)C(=O)N2[C@@]1(N)C(=O)O.
What is the InChIKey of (2S,5R,6R)-2-amino-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is STQLGGUOTWRFFM-OIQWARKNSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-8(2)9(10,7(15)16)12-5(14)4(11-3-13)6(12)17-8/h3-4,6H,10H2,1-2H3,(H,11,13)(H,15,16)/t4-,6-,9+/m1/s1.
What are the key properties of (2S,5R,6R)-2-amino-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-2-amino-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of -1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-2-amino-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 56633924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).