2-acetamido-3-pentan-3-ylsulfonylpropanoic acid

C10H19NO5S — CID 107768298

IUPAC2-acetamido-3-pentan-3-ylsulfonylpropanoic acid
SMILESCCC(CC)S(=O)(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C10H19NO5S/c1-4-8(5-2)17(15,16)6-9(10(13)14)11-7(3)12/h8-9H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyROOCBKCHGQYSKS-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.18
Rot. Bonds7

About 2-acetamido-3-pentan-3-ylsulfonylpropanoic acid

2-acetamido-3-pentan-3-ylsulfonylpropanoic acid (PubChem CID 107768298) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-acetamido-3-pentan-3-ylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-pentan-3-ylsulfonylpropanoic acid
PubChem CID107768298
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name2-acetamido-3-pentan-3-ylsulfonylpropanoic acid
SMILESCCC(CC)S(=O)(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C10H19NO5S/c1-4-8(5-2)17(15,16)6-9(10(13)14)11-7(3)12/h8-9H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyROOCBKCHGQYSKS-UHFFFAOYSA-N
XLogP0.18
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid
CID 107774907
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid
CID 107774950
2-acetamidobutanoic acid;ethane;methanol
CID 143023346
(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 107775070
2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768155
(2R)-2-acetamido-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 107774915
(2R)-2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107774946
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid
CID 107768193
(2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid
CID 87782762

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-pentan-3-ylsulfonylpropanoic acid?
The IUPAC name of 2-acetamido-3-pentan-3-ylsulfonylpropanoic acid (CID 107768298) is 2-acetamido-3-pentan-3-ylsulfonylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-pentan-3-ylsulfonylpropanoic acid?
The canonical SMILES for 2-acetamido-3-pentan-3-ylsulfonylpropanoic acid is CCC(CC)S(=O)(=O)CC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-pentan-3-ylsulfonylpropanoic acid?
The InChIKey is ROOCBKCHGQYSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-4-8(5-2)17(15,16)6-9(10(13)14)11-7(3)12/h8-9H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-acetamido-3-pentan-3-ylsulfonylpropanoic acid?
2-acetamido-3-pentan-3-ylsulfonylpropanoic acid has a molecular weight of 265.33 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-pentan-3-ylsulfonylpropanoic acid is sourced from PubChem (CID 107768298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).