3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid;N-propylsulfonylpropanamide

C20H32N2O6S — CID 90821984

IUPAC3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid;N-propylsulfonylpropanamide
SMILESCCC(=O)N(CCC(=O)O)Cc1ccc(C)cc1.CCCS(=O)(=O)NC(=O)CC
InChIInChI=1S/C14H19NO3.C6H13NO3S/c1-3-13(16)15(9-8-14(17)18)10-12-6-4-11(2)5-7-12;1-3-5-11(9,10)7-6(8)4-2/h4-7H,3,8-10H2,1-2H3,(H,17,18);3-5H2,1-2H3,(H,7,8)
InChIKeySGFYKDXMHKTBJY-UHFFFAOYSA-N
MW428.55 g/mol
LogP2.46
Rot. Bonds10

About 3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid;N-propylsulfonylpropanamide

3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid;N-propylsulfonylpropanamide (PubChem CID 90821984) has the molecular formula C20H32N2O6S and a molecular weight of 428.55 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid;N-propylsulfonylpropanamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid;N-propylsulfonylpropanamide
PubChem CID90821984
Molecular FormulaC20H32N2O6S
Molecular Weight428.55 g/mol
Exact Mass428.20
IUPAC Name3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid;N-propylsulfonylpropanamide
SMILESCCC(=O)N(CCC(=O)O)Cc1ccc(C)cc1.CCCS(=O)(=O)NC(=O)CC
InChIInChI=1S/C14H19NO3.C6H13NO3S/c1-3-13(16)15(9-8-14(17)18)10-12-6-4-11(2)5-7-12;1-3-5-11(9,10)7-6(8)4-2/h4-7H,3,8-10H2,1-2H3,(H,17,18);3-5H2,1-2H3,(H,7,8)
InChIKeySGFYKDXMHKTBJY-UHFFFAOYSA-N
XLogP2.46
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82323385
4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid
CID 82323288
3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid
CID 82326079
3-(4-butyl-N-propanoylanilino)propanoic acid
CID 82320587
2-(methylamino)-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 60686287
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid
CID 82323323
3-[propanoyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 82323263
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
N-benzyl-N-butylpropanamide
CID 12502571
3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82326759
3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid
CID 82325601

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid;N-propylsulfonylpropanamide?
The IUPAC name of 3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid;N-propylsulfonylpropanamide (CID 90821984) is 3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid;N-propylsulfonylpropanamide.
What is the SMILES notation for 3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid;N-propylsulfonylpropanamide?
The canonical SMILES for 3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid;N-propylsulfonylpropanamide is CCC(=O)N(CCC(=O)O)Cc1ccc(C)cc1.CCCS(=O)(=O)NC(=O)CC.
What is the InChIKey of 3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid;N-propylsulfonylpropanamide?
The InChIKey is SGFYKDXMHKTBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.C6H13NO3S/c1-3-13(16)15(9-8-14(17)18)10-12-6-4-11(2)5-7-12;1-3-5-11(9,10)7-6(8)4-2/h4-7H,3,8-10H2,1-2H3,(H,17,18);3-5H2,1-2H3,(H,7,8).
What are the key properties of 3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid;N-propylsulfonylpropanamide?
3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid;N-propylsulfonylpropanamide has a molecular weight of 428.55 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid;N-propylsulfonylpropanamide is sourced from PubChem (CID 90821984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).