3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid

C15H21NO3 — CID 82323385

IUPAC3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid
SMILESCCCC(=O)N(CCC(=O)O)Cc1ccc(C)cc1
InChIInChI=1S/C15H21NO3/c1-3-4-14(17)16(10-9-15(18)19)11-13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyWZRCPRIFSABWGS-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.60
Rot. Bonds7

About 3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid

3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid (PubChem CID 82323385) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid
PubChem CID82323385
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid
SMILESCCCC(=O)N(CCC(=O)O)Cc1ccc(C)cc1
InChIInChI=1S/C15H21NO3/c1-3-4-14(17)16(10-9-15(18)19)11-13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyWZRCPRIFSABWGS-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid
CID 82326079
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid;N-propylsulfonylpropanamide
CID 90821984
4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid
CID 82323288
2-(methylamino)-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 60686287
3-[butanoyl(2-phenylethyl)amino]propanoic acid
CID 82323377
3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82326759
6-[benzyl(propyl)amino]-6-oxohexanoic acid
CID 43579947
3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 82325805
4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid
CID 67820332
N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide
CID 171508642
2-(2-methoxyethoxy)-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 103602434

Frequently Asked Questions

What is the IUPAC name of 3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid (CID 82323385) is 3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid is CCCC(=O)N(CCC(=O)O)Cc1ccc(C)cc1.
What is the InChIKey of 3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid?
The InChIKey is WZRCPRIFSABWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-4-14(17)16(10-9-15(18)19)11-13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid?
3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 82323385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).