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

C26H35NO4 — CID 70409893

IUPAC3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-ethylphenyl]propanoic acid
SMILESCCc1cc(NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)ccc1CCC(=O)O
InChIInChI=1S/C26H35NO4/c1-6-20-17-22(12-10-21(20)11-13-24(28)29)27-25(30)26(4,5)14-7-15-31-23-16-18(2)8-9-19(23)3/h8-10,12,16-17H,6-7,11,13-15H2,1-5H3,(H,27,30)(H,28,29)
InChIKeyFUDCEVPVAUBRGV-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.71
Rot. Bonds11

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

3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-ethylphenyl]propanoic acid (PubChem CID 70409893) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-ethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-ethylphenyl]propanoic acid
PubChem CID70409893
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-ethylphenyl]propanoic acid
SMILESCCc1cc(NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)ccc1CCC(=O)O
InChIInChI=1S/C26H35NO4/c1-6-20-17-22(12-10-21(20)11-13-24(28)29)27-25(30)26(4,5)14-7-15-31-23-16-18(2)8-9-19(23)3/h8-10,12,16-17H,6-7,11,13-15H2,1-5H3,(H,27,30)(H,28,29)
InChIKeyFUDCEVPVAUBRGV-UHFFFAOYSA-N
XLogP5.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.71
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

3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid
CID 70409817
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid
CID 70410381
N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783495
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[4-methyl-3-(propanoylamino)phenyl]pentanamide
CID 54783728
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-phenoxyphenyl)pentanamide
CID 54783509
N-(3-chlorophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783647
(2E)-2-[[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]methylidene]butanoic acid
CID 70410052
5-(2,5-dimethylphenoxy)-N-(3-fluorophenyl)-2,2-dimethylpentanamide
CID 54788669
N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide
CID 54783799
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-prop-2-enoxyphenyl)pentanamide
CID 54783933

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-ethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-ethylphenyl]propanoic acid (CID 70409893) is 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-ethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-ethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-ethylphenyl]propanoic acid is CCc1cc(NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-ethylphenyl]propanoic acid?
The InChIKey is FUDCEVPVAUBRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-6-20-17-22(12-10-21(20)11-13-24(28)29)27-25(30)26(4,5)14-7-15-31-23-16-18(2)8-9-19(23)3/h8-10,12,16-17H,6-7,11,13-15H2,1-5H3,(H,27,30)(H,28,29).
What are the key properties of 3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-ethylphenyl]propanoic acid?
3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-ethylphenyl]propanoic acid has a molecular weight of 425.57 g/mol, XLogP of 5.71, 11 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]-2-ethylphenyl]propanoic acid is sourced from PubChem (CID 70409893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).