2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfonylbutanoic acid

C12H23NO5S — CID 104539562

IUPAC2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfonylbutanoic acid
SMILESCCCC(C)NC(=O)C(C)S(=O)(=O)C(CC)C(=O)O
InChIInChI=1S/C12H23NO5S/c1-5-7-8(3)13-11(14)9(4)19(17,18)10(6-2)12(15)16/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyCVGNZGMDNLAAAM-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.96
Rot. Bonds8

About 2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfonylbutanoic acid

2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfonylbutanoic acid (PubChem CID 104539562) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfonylbutanoic acid.

Molecular Properties

Compound Name2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfonylbutanoic acid
PubChem CID104539562
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfonylbutanoic acid
SMILESCCCC(C)NC(=O)C(C)S(=O)(=O)C(CC)C(=O)O
InChIInChI=1S/C12H23NO5S/c1-5-7-8(3)13-11(14)9(4)19(17,18)10(6-2)12(15)16/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyCVGNZGMDNLAAAM-UHFFFAOYSA-N
XLogP0.96
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 43117065
2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylbutanoic acid
CID 104539544
2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]propanoic acid
CID 43467311
2-(pentan-2-ylsulfamoyl)propanoic acid
CID 61454436
2-iodo-N-pentan-2-ylbutanamide
CID 149238445
2-bromo-N-pentan-2-ylpropanamide
CID 81222887
2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid
CID 82180677
2-amino-N-(1-ethylsulfonylpropan-2-yl)pentanamide
CID 119325448
N-butan-2-yl-2-propylpentanamide
CID 115532227
(2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid
CID 103791061
(2S)-2-amino-3-methyl-N-pentan-2-ylbutanamide
CID 61148058
(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104517781

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfonylbutanoic acid?
The IUPAC name of 2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfonylbutanoic acid (CID 104539562) is 2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfonylbutanoic acid.
What is the SMILES notation for 2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfonylbutanoic acid?
The canonical SMILES for 2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfonylbutanoic acid is CCCC(C)NC(=O)C(C)S(=O)(=O)C(CC)C(=O)O.
What is the InChIKey of 2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfonylbutanoic acid?
The InChIKey is CVGNZGMDNLAAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-5-7-8(3)13-11(14)9(4)19(17,18)10(6-2)12(15)16/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfonylbutanoic acid?
2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfonylbutanoic acid has a molecular weight of 293.38 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfonylbutanoic acid is sourced from PubChem (CID 104539562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).