3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid

C9H17NO6S — CID 55008563

IUPAC3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCOC(=O)CCS(=O)(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C9H17NO6S/c1-7(9(12)13)6-10(2)17(14,15)5-4-8(11)16-3/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyFAUAGAACVIXANU-UHFFFAOYSA-N
MW267.30 g/mol
LogP-0.47
Rot. Bonds7

About 3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid

3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid (PubChem CID 55008563) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid
PubChem CID55008563
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Name3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCOC(=O)CCS(=O)(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C9H17NO6S/c1-7(9(12)13)6-10(2)17(14,15)5-4-8(11)16-3/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyFAUAGAACVIXANU-UHFFFAOYSA-N
XLogP-0.47
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid (CID 55008563) is 3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid is COC(=O)CCS(=O)(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The InChIKey is FAUAGAACVIXANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S/c1-7(9(12)13)6-10(2)17(14,15)5-4-8(11)16-3/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid?
3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid has a molecular weight of 267.30 g/mol, XLogP of -0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55008563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).