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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Related Compounds

methyl 3-[2-hydroxypropyl(methyl)sulfamoyl]propanoate
CID 62334087
methyl 4-[methyl(3-methylbutyl)sulfamoyl]butanoate
CID 55150539
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 61458516
2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid
CID 43617846
methyl 3-propan-2-ylsulfonylpropanoate
CID 60874578
(2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 61458313
4-methoxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]butanoic acid
CID 62480752
methyl 3-(propan-2-ylsulfamoyl)propanoate
CID 64590435
methyl 2-[methyl(2-methylsulfonylethylsulfonyl)amino]acetate
CID 63242882
3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 62853396
methyl butanoate;2-methylbutanoic acid
CID 87240757

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).