3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid

C11H21NO5S — CID 43117094

IUPAC3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid
SMILESCCCCCNC(=O)C(C)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H21NO5S/c1-3-4-5-7-12-11(15)9(2)18(16,17)8-6-10(13)14/h9H,3-8H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyIAHYSABIKXLWTF-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.57
Rot. Bonds9

About 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid

3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid (PubChem CID 43117094) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid
PubChem CID43117094
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid
SMILESCCCCCNC(=O)C(C)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H21NO5S/c1-3-4-5-7-12-11(15)9(2)18(16,17)8-6-10(13)14/h9H,3-8H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyIAHYSABIKXLWTF-UHFFFAOYSA-N
XLogP0.57
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethylsulfonyl)-N-pentylpropanamide
CID 81175397
2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid
CID 65441737
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
3-[1-oxo-1-(pentylamino)propan-2-yl]sulfinylpropanoic acid
CID 60981905
7-(butylcarbamoylamino)heptanoic acid
CID 28786256
2-octadecylsulfonylpropanoic acid
CID 22623737
ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid
CID 145321345
6-(2-butyloctanoylamino)hexanoic acid
CID 175445274
2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid
CID 81230428
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
7-(2-methylbutanoylamino)heptanoic acid
CID 24690343
11-(dodecanoylamino)undecanoic acid
CID 4163254

Frequently Asked Questions

What is the IUPAC name of 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid (CID 43117094) is 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid is CCCCCNC(=O)C(C)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid?
The InChIKey is IAHYSABIKXLWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-3-4-5-7-12-11(15)9(2)18(16,17)8-6-10(13)14/h9H,3-8H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid?
3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid has a molecular weight of 279.36 g/mol, XLogP of 0.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid is sourced from PubChem (CID 43117094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).