(2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid

C9H14N2O6S — CID 11242903

IUPAC(2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@@H](N)[C@H]1S(=O)(=O)O
InChIInChI=1S/C9H14N2O6S/c1-4(2)6(9(13)17-3)11-7(12)5(10)8(11)18(14,15)16/h5,8H,10H2,1-3H3,(H,14,15,16)/t5-,8-/m1/s1
InChIKeyFXQNDTLULYHQIY-SVGQVSJJSA-N
MW278.29 g/mol
LogP-1.16
Rot. Bonds3

About (2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid

(2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid (PubChem CID 11242903) has the molecular formula C9H14N2O6S and a molecular weight of 278.29 g/mol. Its IUPAC name is (2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid
PubChem CID11242903
Molecular FormulaC9H14N2O6S
Molecular Weight278.29 g/mol
Exact Mass278.06
IUPAC Name(2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@@H](N)[C@H]1S(=O)(=O)O
InChIInChI=1S/C9H14N2O6S/c1-4(2)6(9(13)17-3)11-7(12)5(10)8(11)18(14,15)16/h5,8H,10H2,1-3H3,(H,14,15,16)/t5-,8-/m1/s1
InChIKeyFXQNDTLULYHQIY-SVGQVSJJSA-N
XLogP-1.16
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic 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 (2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid?
The IUPAC name of (2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid (CID 11242903) is (2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid.
What is the SMILES notation for (2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid?
The canonical SMILES for (2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid is COC(=O)C(=C(C)C)N1C(=O)[C@@H](N)[C@H]1S(=O)(=O)O.
What is the InChIKey of (2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid?
The InChIKey is FXQNDTLULYHQIY-SVGQVSJJSA-N. The full InChI is InChI=1S/C9H14N2O6S/c1-4(2)6(9(13)17-3)11-7(12)5(10)8(11)18(14,15)16/h5,8H,10H2,1-3H3,(H,14,15,16)/t5-,8-/m1/s1.
What are the key properties of (2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid?
(2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid has a molecular weight of 278.29 g/mol, XLogP of -1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid is sourced from PubChem (CID 11242903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).