2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid

C12H23NO6S — CID 107474833

IUPAC2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCOC(=O)CCS(=O)(=O)NCC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23NO6S/c1-12(2,3)7-9(11(15)16)8-13-20(17,18)6-5-10(14)19-4/h9,13H,5-8H2,1-4H3,(H,15,16)
InChIKeyFVBWUGPNSMEUSL-UHFFFAOYSA-N
MW309.38 g/mol
LogP0.61
Rot. Bonds8

About 2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid

2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107474833) has the molecular formula C12H23NO6S and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107474833
Molecular FormulaC12H23NO6S
Molecular Weight309.38 g/mol
Exact Mass309.12
IUPAC Name2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCOC(=O)CCS(=O)(=O)NCC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23NO6S/c1-12(2,3)7-9(11(15)16)8-13-20(17,18)6-5-10(14)19-4/h9,13H,5-8H2,1-4H3,(H,15,16)
InChIKeyFVBWUGPNSMEUSL-UHFFFAOYSA-N
XLogP0.61
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2-methoxy-2-oxoethyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474747
(2S)-2-hydroxy-3-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 107835237
methyl 3-(2-methoxypropylsulfamoyl)propanoate
CID 102697663
(2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid
CID 104935864
(2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 61458313
methyl 3-(propan-2-ylsulfamoyl)propanoate
CID 64590435
methyl 3-(3-hydroxybutylsulfamoyl)propanoate
CID 64912074
4-[(2-hydroxy-4,4-dimethylpentyl)sulfamoyl]butanoic acid
CID 107151263
4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid
CID 107474064
2-[[(2-methoxy-2-oxoethyl)sulfonylamino]methyl]pentanoic acid
CID 65222422
methyl 3-(1-cyanoethylsulfamoyl)propanoate
CID 61458553
N-(2-hydroxy-4,4-dimethylpentyl)-3-methoxypropane-1-sulfonamide
CID 113249315

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid (CID 107474833) is 2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid is COC(=O)CCS(=O)(=O)NCC(CC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is FVBWUGPNSMEUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO6S/c1-12(2,3)7-9(11(15)16)8-13-20(17,18)6-5-10(14)19-4/h9,13H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid?
2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 309.38 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107474833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).