3-methyl-2-[2-(oxan-4-ylamino)-2-oxoethyl]sulfonylbutanoic acid

C12H21NO6S — CID 105354719

IUPAC3-methyl-2-[2-(oxan-4-ylamino)-2-oxoethyl]sulfonylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CC(=O)NC1CCOCC1
InChIInChI=1S/C12H21NO6S/c1-8(2)11(12(15)16)20(17,18)7-10(14)13-9-3-5-19-6-4-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPREHGKWQYDZRQF-UHFFFAOYSA-N
MW307.37 g/mol
LogP-0.19
Rot. Bonds6

About 3-methyl-2-[2-(oxan-4-ylamino)-2-oxoethyl]sulfonylbutanoic acid

3-methyl-2-[2-(oxan-4-ylamino)-2-oxoethyl]sulfonylbutanoic acid (PubChem CID 105354719) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-methyl-2-[2-(oxan-4-ylamino)-2-oxoethyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(oxan-4-ylamino)-2-oxoethyl]sulfonylbutanoic acid
PubChem CID105354719
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name3-methyl-2-[2-(oxan-4-ylamino)-2-oxoethyl]sulfonylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CC(=O)NC1CCOCC1
InChIInChI=1S/C12H21NO6S/c1-8(2)11(12(15)16)20(17,18)7-10(14)13-9-3-5-19-6-4-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPREHGKWQYDZRQF-UHFFFAOYSA-N
XLogP-0.19
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4-hydroxy-2-methyl-2-(oxan-4-ylsulfonyl)butanamide
CID 69098479
4-hydroxy-2-methyl-2-(oxan-4-ylsulfonyl)-N-propan-2-ylbutanamide
CID 153228324
4-Methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid
CID 43209966
2-[2-(Oxan-4-ylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 55180154
2-[2-(Oxan-4-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 55181690
2-[2-(Oxan-4-ylamino)-2-oxoethyl]sulfonylacetic acid
CID 55220374
3-[2-(Oxan-4-ylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 63097677
3-[2-(Oxan-4-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 63097817
2-[2-(Oxan-4-ylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 63098987
3-[2-(Oxan-4-ylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 63099158
2-Acetamido-4-(oxan-4-ylmethylsulfanyl)butanoic acid
CID 64145393
Methyl 3-[2-(oxan-4-ylamino)-2-oxoethyl]sulfonylbutanoate
CID 64245844

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(oxan-4-ylamino)-2-oxoethyl]sulfonylbutanoic acid?
The IUPAC name of 3-methyl-2-[2-(oxan-4-ylamino)-2-oxoethyl]sulfonylbutanoic acid (CID 105354719) is 3-methyl-2-[2-(oxan-4-ylamino)-2-oxoethyl]sulfonylbutanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(oxan-4-ylamino)-2-oxoethyl]sulfonylbutanoic acid?
The canonical SMILES for 3-methyl-2-[2-(oxan-4-ylamino)-2-oxoethyl]sulfonylbutanoic acid is CC(C)C(C(=O)O)S(=O)(=O)CC(=O)NC1CCOCC1.
What is the InChIKey of 3-methyl-2-[2-(oxan-4-ylamino)-2-oxoethyl]sulfonylbutanoic acid?
The InChIKey is PREHGKWQYDZRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-8(2)11(12(15)16)20(17,18)7-10(14)13-9-3-5-19-6-4-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-2-[2-(oxan-4-ylamino)-2-oxoethyl]sulfonylbutanoic acid?
3-methyl-2-[2-(oxan-4-ylamino)-2-oxoethyl]sulfonylbutanoic acid has a molecular weight of 307.37 g/mol, XLogP of -0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(oxan-4-ylamino)-2-oxoethyl]sulfonylbutanoic acid is sourced from PubChem (CID 105354719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).