3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid

C24H31NO4 — CID 70409817

IUPAC3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C24H31NO4/c1-17-6-7-18(2)21(16-17)29-15-5-14-24(3,4)23(28)25-20-11-8-19(9-12-20)10-13-22(26)27/h6-9,11-12,16H,5,10,13-15H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyIVAUJGBYAXHVLL-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.14
Rot. Bonds10

About 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid

3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid (PubChem CID 70409817) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid
PubChem CID70409817
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C24H31NO4/c1-17-6-7-18(2)21(16-17)29-15-5-14-24(3,4)23(28)25-20-11-8-19(9-12-20)10-13-22(26)27/h6-9,11-12,16H,5,10,13-15H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyIVAUJGBYAXHVLL-UHFFFAOYSA-N
XLogP5.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid
CID 70410381
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-ethylphenyl]propanoic acid
CID 70409893
N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783495
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-phenoxyphenyl)pentanamide
CID 54783509
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-prop-2-enoxyphenyl)pentanamide
CID 54783933
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[2-(3-phenylpropoxy)phenyl]pentanamide
CID 54783951
N-(3-chlorophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783647
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide
CID 54783990
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[4-methyl-3-(propanoylamino)phenyl]pentanamide
CID 54783728
5-(2,5-dimethylphenoxy)-N-(3-fluorophenyl)-2,2-dimethylpentanamide
CID 54788669
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide
CID 54784326

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid (CID 70409817) is 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid is Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid?
The InChIKey is IVAUJGBYAXHVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-17-6-7-18(2)21(16-17)29-15-5-14-24(3,4)23(28)25-20-11-8-19(9-12-20)10-13-22(26)27/h6-9,11-12,16H,5,10,13-15H2,1-4H3,(H,25,28)(H,26,27).
What are the key properties of 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid?
3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid has a molecular weight of 397.52 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 70409817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).