3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid

C13H19NO5S — CID 63290449

IUPAC3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid
SMILESCOCCCS(=O)(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO5S/c1-19-8-5-9-20(17,18)14-10-12(13(15)16)11-6-3-2-4-7-11/h2-4,6-7,12,14H,5,8-10H2,1H3,(H,15,16)
InChIKeyFPXRIPFRRDQSAZ-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.81
Rot. Bonds9

About 3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid

3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid (PubChem CID 63290449) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid
PubChem CID63290449
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid
SMILESCOCCCS(=O)(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO5S/c1-19-8-5-9-20(17,18)14-10-12(13(15)16)11-6-3-2-4-7-11/h2-4,6-7,12,14H,5,8-10H2,1H3,(H,15,16)
InChIKeyFPXRIPFRRDQSAZ-UHFFFAOYSA-N
XLogP0.81
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.81
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

3-(3-methoxypropylamino)-2-phenylpropanoic acid
CID 64565855
2-methoxy-3-(3-methoxypropylsulfonylamino)propanoic acid
CID 104936720
3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid
CID 64558648
2-phenyl-3-(sulfamoylamino)propanoic acid
CID 114958853
N-(2-amino-1-phenylethyl)-3-methoxypropane-1-sulfonamide
CID 63290200
2-phenyl-3-(propylsulfamoylamino)propanoic acid
CID 114805983
3-(2-methoxyethoxy)-2-phenylpropanoic acid
CID 63073447
4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
CID 63289850
2-methoxy-3-(2-methoxyethylsulfonylamino)propanoic acid
CID 104936769
methyl 3-(4-methoxybutylamino)-2-phenylpropanoate
CID 64560952
2-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 62882270
4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid?
The IUPAC name of 3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid (CID 63290449) is 3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid?
The canonical SMILES for 3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid is COCCCS(=O)(=O)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid?
The InChIKey is FPXRIPFRRDQSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-19-8-5-9-20(17,18)14-10-12(13(15)16)11-6-3-2-4-7-11/h2-4,6-7,12,14H,5,8-10H2,1H3,(H,15,16).
What are the key properties of 3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid?
3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid has a molecular weight of 301.36 g/mol, XLogP of 0.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid is sourced from PubChem (CID 63290449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).