2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid

C10H19NO5S — CID 119223785

IUPAC2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CS(=O)(=O)CC(C)C)C(=O)O
InChIInChI=1S/C10H19NO5S/c1-4-8(10(13)14)11-9(12)6-17(15,16)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyJVOGZCIQSSACCI-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.04
Rot. Bonds7

About 2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid

2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid (PubChem CID 119223785) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid
PubChem CID119223785
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CS(=O)(=O)CC(C)C)C(=O)O
InChIInChI=1S/C10H19NO5S/c1-4-8(10(13)14)11-9(12)6-17(15,16)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyJVOGZCIQSSACCI-UHFFFAOYSA-N
XLogP0.04
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 ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid
CID 119361439
4-methoxy-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid
CID 120702381
2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768155
(2R)-2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107774946
2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
CID 64914330
N-[(2S)-1-aminopropan-2-yl]-2-(2-methylpropylsulfonyl)acetamide
CID 120505963
(2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid
CID 119363310
(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104517781
2-[(2-cyclopentylsulfonylacetyl)amino]butanoic acid
CID 119224037
2-(2-aminopropylsulfonyl)-N-pentan-3-ylacetamide
CID 81189441
(2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid
CID 119361403
2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid
CID 115731040

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid (CID 119223785) is 2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid is CCC(NC(=O)CS(=O)(=O)CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid?
The InChIKey is JVOGZCIQSSACCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-4-8(10(13)14)11-9(12)6-17(15,16)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid?
2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid has a molecular weight of 265.33 g/mol, XLogP of 0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 119223785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).