2-[3-[(2-chloroacetyl)amino]-2-oxo-4-sulfinoazetidin-1-yl]-3-methylbut-3-enoic acid

C10H13ClN2O6S — CID 154477666

IUPAC2-[3-[(2-chloroacetyl)amino]-2-oxo-4-sulfinoazetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(NC(=O)CCl)C1S(=O)O
InChIInChI=1S/C10H13ClN2O6S/c1-4(2)7(10(16)17)13-8(15)6(9(13)20(18)19)12-5(14)3-11/h6-7,9H,1,3H2,2H3,(H,12,14)(H,16,17)(H,18,19)
InChIKeyWLVNANVWCXLVLD-UHFFFAOYSA-N
MW324.74 g/mol
LogP-0.87
Rot. Bonds6

About 2-[3-[(2-chloroacetyl)amino]-2-oxo-4-sulfinoazetidin-1-yl]-3-methylbut-3-enoic acid

2-[3-[(2-chloroacetyl)amino]-2-oxo-4-sulfinoazetidin-1-yl]-3-methylbut-3-enoic acid (PubChem CID 154477666) has the molecular formula C10H13ClN2O6S and a molecular weight of 324.74 g/mol. Its IUPAC name is 2-[3-[(2-chloroacetyl)amino]-2-oxo-4-sulfinoazetidin-1-yl]-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-[3-[(2-chloroacetyl)amino]-2-oxo-4-sulfinoazetidin-1-yl]-3-methylbut-3-enoic acid
PubChem CID154477666
Molecular FormulaC10H13ClN2O6S
Molecular Weight324.74 g/mol
Exact Mass324.02
IUPAC Name2-[3-[(2-chloroacetyl)amino]-2-oxo-4-sulfinoazetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(NC(=O)CCl)C1S(=O)O
InChIInChI=1S/C10H13ClN2O6S/c1-4(2)7(10(16)17)13-8(15)6(9(13)20(18)19)12-5(14)3-11/h6-7,9H,1,3H2,2H3,(H,12,14)(H,16,17)(H,18,19)
InChIKeyWLVNANVWCXLVLD-UHFFFAOYSA-N
XLogP-0.87
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloroacetyl)amino]-2-oxo-4-sulfinoazetidin-1-yl]-3-methylbut-3-enoic acid?
The IUPAC name of 2-[3-[(2-chloroacetyl)amino]-2-oxo-4-sulfinoazetidin-1-yl]-3-methylbut-3-enoic acid (CID 154477666) is 2-[3-[(2-chloroacetyl)amino]-2-oxo-4-sulfinoazetidin-1-yl]-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-[3-[(2-chloroacetyl)amino]-2-oxo-4-sulfinoazetidin-1-yl]-3-methylbut-3-enoic acid?
The canonical SMILES for 2-[3-[(2-chloroacetyl)amino]-2-oxo-4-sulfinoazetidin-1-yl]-3-methylbut-3-enoic acid is C=C(C)C(C(=O)O)N1C(=O)C(NC(=O)CCl)C1S(=O)O.
What is the InChIKey of 2-[3-[(2-chloroacetyl)amino]-2-oxo-4-sulfinoazetidin-1-yl]-3-methylbut-3-enoic acid?
The InChIKey is WLVNANVWCXLVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O6S/c1-4(2)7(10(16)17)13-8(15)6(9(13)20(18)19)12-5(14)3-11/h6-7,9H,1,3H2,2H3,(H,12,14)(H,16,17)(H,18,19).
What are the key properties of 2-[3-[(2-chloroacetyl)amino]-2-oxo-4-sulfinoazetidin-1-yl]-3-methylbut-3-enoic acid?
2-[3-[(2-chloroacetyl)amino]-2-oxo-4-sulfinoazetidin-1-yl]-3-methylbut-3-enoic acid has a molecular weight of 324.74 g/mol, XLogP of -0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloroacetyl)amino]-2-oxo-4-sulfinoazetidin-1-yl]-3-methylbut-3-enoic acid is sourced from PubChem (CID 154477666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).