2-[(2R,3R)-3-amino-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid

C9H14N2O5S — CID 70447375

IUPAC2-[(2R,3R)-3-amino-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid
SMILESCC(C)=C(C(=O)O)N1C(=O)[C@@H](N)[C@H]1S(C)(=O)=O
InChIInChI=1S/C9H14N2O5S/c1-4(2)6(9(13)14)11-7(12)5(10)8(11)17(3,15)16/h5,8H,10H2,1-3H3,(H,13,14)/t5-,8-/m1/s1
InChIKeyDJULWPDNSVOCBR-SVGQVSJJSA-N
MW262.29 g/mol
LogP-1.09
Rot. Bonds3

About 2-[(2R,3R)-3-amino-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid

2-[(2R,3R)-3-amino-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid (PubChem CID 70447375) has the molecular formula C9H14N2O5S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-[(2R,3R)-3-amino-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-[(2R,3R)-3-amino-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid
PubChem CID70447375
Molecular FormulaC9H14N2O5S
Molecular Weight262.29 g/mol
Exact Mass262.06
IUPAC Name2-[(2R,3R)-3-amino-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid
SMILESCC(C)=C(C(=O)O)N1C(=O)[C@@H](N)[C@H]1S(C)(=O)=O
InChIInChI=1S/C9H14N2O5S/c1-4(2)6(9(13)14)11-7(12)5(10)8(11)17(3,15)16/h5,8H,10H2,1-3H3,(H,13,14)/t5-,8-/m1/s1
InChIKeyDJULWPDNSVOCBR-SVGQVSJJSA-N
XLogP-1.09
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-amino-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid?
The IUPAC name of 2-[(2R,3R)-3-amino-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid (CID 70447375) is 2-[(2R,3R)-3-amino-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 2-[(2R,3R)-3-amino-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid?
The canonical SMILES for 2-[(2R,3R)-3-amino-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid is CC(C)=C(C(=O)O)N1C(=O)[C@@H](N)[C@H]1S(C)(=O)=O.
What is the InChIKey of 2-[(2R,3R)-3-amino-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid?
The InChIKey is DJULWPDNSVOCBR-SVGQVSJJSA-N. The full InChI is InChI=1S/C9H14N2O5S/c1-4(2)6(9(13)14)11-7(12)5(10)8(11)17(3,15)16/h5,8H,10H2,1-3H3,(H,13,14)/t5-,8-/m1/s1.
What are the key properties of 2-[(2R,3R)-3-amino-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid?
2-[(2R,3R)-3-amino-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid has a molecular weight of 262.29 g/mol, XLogP of -1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-amino-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 70447375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).