2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid

C14H21NO4S — CID 82326517

IUPAC2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid
SMILESCCCN(CC(C)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO4S/c1-4-9-15(10-12(3)14(16)17)20(18,19)13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyCJKGKUIMNRFWPZ-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.12
Rot. Bonds7

About 2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid

2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid (PubChem CID 82326517) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid
PubChem CID82326517
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid
SMILESCCCN(CC(C)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO4S/c1-4-9-15(10-12(3)14(16)17)20(18,19)13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyCJKGKUIMNRFWPZ-UHFFFAOYSA-N
XLogP2.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520
3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82326496
N-[(2S)-2-hydroxypropyl]-N-propylbenzenesulfonamide
CID 59164206
N-(3-aminopropyl)-4-methyl-N-propylbenzenesulfonamide
CID 43136951
N-(2-aminoethyl)-4-methyl-N-propylbenzenesulfonamide
CID 61348592
(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 67639025
4-(dipropylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 4012286
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
N-(cyclopropylmethyl)-4-methyl-N-propylbenzenesulfonamide
CID 23996210
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid
CID 61007380
N,N-dipropylbenzenesulfonamide
CID 4053954

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid (CID 82326517) is 2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid is CCCN(CC(C)C(=O)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid?
The InChIKey is CJKGKUIMNRFWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-4-9-15(10-12(3)14(16)17)20(18,19)13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid?
2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid is sourced from PubChem (CID 82326517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).