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

C11H21NO4S — CID 60981905

IUPAC3-[1-oxo-1-(pentylamino)propan-2-yl]sulfinylpropanoic acid
SMILESCCCCCNC(=O)C(C)S(=O)CCC(=O)O
InChIInChI=1S/C11H21NO4S/c1-3-4-5-7-12-11(15)9(2)17(16)8-6-10(13)14/h9H,3-8H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyZTOCCWURAPCEML-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.90
Rot. Bonds9

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

3-[1-oxo-1-(pentylamino)propan-2-yl]sulfinylpropanoic acid (PubChem CID 60981905) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfinylpropanoic acid.

Molecular Properties

Compound Name3-[1-oxo-1-(pentylamino)propan-2-yl]sulfinylpropanoic acid
PubChem CID60981905
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name3-[1-oxo-1-(pentylamino)propan-2-yl]sulfinylpropanoic acid
SMILESCCCCCNC(=O)C(C)S(=O)CCC(=O)O
InChIInChI=1S/C11H21NO4S/c1-3-4-5-7-12-11(15)9(2)17(16)8-6-10(13)14/h9H,3-8H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyZTOCCWURAPCEML-UHFFFAOYSA-N
XLogP0.90
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid
CID 55029169
3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
CID 64915564
6-(2-butyloctanoylamino)hexanoic acid
CID 175445274
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid
CID 43117094
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
2-(2-aminoethylsulfinyl)-N-propylpropanamide
CID 81175883
3-methyl-N-pentyl-2-sulfanylbutanamide
CID 107020320
ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid
CID 145321345
7-(2-methylbutanoylamino)heptanoic acid
CID 24690343
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
11-(dodecanoylamino)undecanoic acid
CID 4163254

Frequently Asked Questions

What is the IUPAC name of 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfinylpropanoic acid?
The IUPAC name of 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfinylpropanoic acid (CID 60981905) is 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfinylpropanoic acid.
What is the SMILES notation for 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfinylpropanoic acid?
The canonical SMILES for 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfinylpropanoic acid is CCCCCNC(=O)C(C)S(=O)CCC(=O)O.
What is the InChIKey of 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfinylpropanoic acid?
The InChIKey is ZTOCCWURAPCEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-3-4-5-7-12-11(15)9(2)17(16)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]sulfinylpropanoic acid?
3-[1-oxo-1-(pentylamino)propan-2-yl]sulfinylpropanoic acid has a molecular weight of 263.36 g/mol, XLogP of 0.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-oxo-1-(pentylamino)propan-2-yl]sulfinylpropanoic acid is sourced from PubChem (CID 60981905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).