2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid

C15H21NO3 — CID 80554792

IUPAC2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid
SMILESCCCCC(=O)Nc1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-4-5-6-13(17)16-12-9-7-11(8-10-12)15(2,3)14(18)19/h7-10H,4-6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyIWWABQLAJXDMNM-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.18
Rot. Bonds6

About 2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid

2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid (PubChem CID 80554792) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid
PubChem CID80554792
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid
SMILESCCCCC(=O)Nc1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-4-5-6-13(17)16-12-9-7-11(8-10-12)15(2,3)14(18)19/h7-10H,4-6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyIWWABQLAJXDMNM-UHFFFAOYSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid
CID 80554677
N-(4-tert-butylphenyl)dodecanamide
CID 118504435
2-[4-[(2-ethoxyacetyl)amino]phenyl]-2-methylpropanoic acid
CID 80554890
2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 119254104
N-(4-methylphenyl)pentanamide
CID 3662375
N-[4-(methylamino)phenyl]pentanamide
CID 71040406
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
2-[4-[[ethyl(methyl)carbamoyl]amino]phenyl]-2-methylpropanoic acid
CID 80554758
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943
2-[4-[(2-cyclopropylacetyl)amino]phenyl]-2-methylpropanoic acid
CID 80554847
2-[4-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 119253886

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid (CID 80554792) is 2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid is CCCCC(=O)Nc1ccc(C(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid?
The InChIKey is IWWABQLAJXDMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-5-6-13(17)16-12-9-7-11(8-10-12)15(2,3)14(18)19/h7-10H,4-6H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid?
2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid is sourced from PubChem (CID 80554792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).