3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid

C15H21NO3 — CID 28764889

IUPAC3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid
SMILESCc1cc(C)cc(N(CCC(=O)O)C(=O)C(C)C)c1
InChIInChI=1S/C15H21NO3/c1-10(2)15(19)16(6-5-14(17)18)13-8-11(3)7-12(4)9-13/h7-10H,5-6H2,1-4H3,(H,17,18)
InChIKeyQCSFUQBXZBOAHL-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.77
Rot. Bonds5

About 3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid

3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid (PubChem CID 28764889) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid
PubChem CID28764889
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid
SMILESCc1cc(C)cc(N(CCC(=O)O)C(=O)C(C)C)c1
InChIInChI=1S/C15H21NO3/c1-10(2)15(19)16(6-5-14(17)18)13-8-11(3)7-12(4)9-13/h7-10H,5-6H2,1-4H3,(H,17,18)
InChIKeyQCSFUQBXZBOAHL-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid
CID 96594786
3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid
CID 95533641
3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid
CID 82321438
3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid
CID 28764433
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
3-[N-(2-methoxypropanoyl)anilino]propanoic acid
CID 113374728
3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid
CID 115866973
3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid
CID 82320537
3-(3-methyl-N-propanoylanilino)propanoic acid
CID 28764164
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 61196799
3-[N-(2-acetamidopropanoyl)anilino]propanoic acid
CID 60830268
3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319111

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid (CID 28764889) is 3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid is Cc1cc(C)cc(N(CCC(=O)O)C(=O)C(C)C)c1.
What is the InChIKey of 3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid?
The InChIKey is QCSFUQBXZBOAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)15(19)16(6-5-14(17)18)13-8-11(3)7-12(4)9-13/h7-10H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid?
3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid is sourced from PubChem (CID 28764889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).