3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid

C13H17NO5S — CID 82164400

IUPAC3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid
SMILESCCC(=O)c1ccc(S(=O)(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-3-12(15)10-4-6-11(7-5-10)20(18,19)14(2)9-8-13(16)17/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyHMDWQCZQUHBLHT-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.37
Rot. Bonds7

About 3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid

3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid (PubChem CID 82164400) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid
PubChem CID82164400
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid
SMILESCCC(=O)c1ccc(S(=O)(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-3-12(15)10-4-6-11(7-5-10)20(18,19)14(2)9-8-13(16)17/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyHMDWQCZQUHBLHT-UHFFFAOYSA-N
XLogP1.37
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-propanoyl-N,N-dipropylbenzenesulfonamide
CID 70641695
2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid
CID 82164598
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid
CID 12037818
4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid
CID 27718147
3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
CID 54876098
3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid
CID 120606495
3-[methyl-[2-(4-propanoylphenoxy)acetyl]amino]propanoic acid
CID 75405754
4-propanoylbenzenesulfonic acid
CID 151190628
2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid
CID 119349970
3-[(6-cyano-3-pyridinyl)sulfonyl-methylamino]propanoic acid
CID 115776606
3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
CID 81035572

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid (CID 82164400) is 3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid is CCC(=O)c1ccc(S(=O)(=O)N(C)CCC(=O)O)cc1.
What is the InChIKey of 3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid?
The InChIKey is HMDWQCZQUHBLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-3-12(15)10-4-6-11(7-5-10)20(18,19)14(2)9-8-13(16)17/h4-7H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid?
3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 82164400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).