2-acetamido-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid

C12H19NO7S — CID 107776559

IUPAC2-acetamido-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid
SMILESCOC(=O)CC1(CS(=O)(=O)CC(NC(C)=O)C(=O)O)CC1
InChIInChI=1S/C12H19NO7S/c1-8(14)13-9(11(16)17)6-21(18,19)7-12(3-4-12)5-10(15)20-2/h9H,3-7H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyKRQBVWRWIAAHKA-UHFFFAOYSA-N
MW321.35 g/mol
LogP-0.67
Rot. Bonds8

About 2-acetamido-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid

2-acetamido-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid (PubChem CID 107776559) has the molecular formula C12H19NO7S and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-acetamido-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid
PubChem CID107776559
Molecular FormulaC12H19NO7S
Molecular Weight321.35 g/mol
Exact Mass321.09
IUPAC Name2-acetamido-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid
SMILESCOC(=O)CC1(CS(=O)(=O)CC(NC(C)=O)C(=O)O)CC1
InChIInChI=1S/C12H19NO7S/c1-8(14)13-9(11(16)17)6-21(18,19)7-12(3-4-12)5-10(15)20-2/h9H,3-7H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyKRQBVWRWIAAHKA-UHFFFAOYSA-N
XLogP-0.67
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid (CID 107776559) is 2-acetamido-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid is COC(=O)CC1(CS(=O)(=O)CC(NC(C)=O)C(=O)O)CC1.
What is the InChIKey of 2-acetamido-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid?
The InChIKey is KRQBVWRWIAAHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO7S/c1-8(14)13-9(11(16)17)6-21(18,19)7-12(3-4-12)5-10(15)20-2/h9H,3-7H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-acetamido-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid?
2-acetamido-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid has a molecular weight of 321.35 g/mol, XLogP of -0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]propanoic acid is sourced from PubChem (CID 107776559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).