2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid

C10H19NO6S — CID 43117057

IUPAC2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
SMILESCOCCCNC(=O)C(C)S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C10H19NO6S/c1-7(9(12)11-5-4-6-17-3)18(15,16)8(2)10(13)14/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyDRHXFQKEESTSNN-UHFFFAOYSA-N
MW281.33 g/mol
LogP-0.58
Rot. Bonds8

About 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid

2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid (PubChem CID 43117057) has the molecular formula C10H19NO6S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
PubChem CID43117057
Molecular FormulaC10H19NO6S
Molecular Weight281.33 g/mol
Exact Mass281.09
IUPAC Name2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
SMILESCOCCCNC(=O)C(C)S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C10H19NO6S/c1-7(9(12)11-5-4-6-17-3)18(15,16)8(2)10(13)14/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyDRHXFQKEESTSNN-UHFFFAOYSA-N
XLogP-0.58
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
The IUPAC name of 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid (CID 43117057) is 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid.
What is the SMILES notation for 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
The canonical SMILES for 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid is COCCCNC(=O)C(C)S(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
The InChIKey is DRHXFQKEESTSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S/c1-7(9(12)11-5-4-6-17-3)18(15,16)8(2)10(13)14/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid has a molecular weight of 281.33 g/mol, XLogP of -0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid is sourced from PubChem (CID 43117057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).