2-[3-(3,5-dimethylphenyl)propanoylamino]-2-methylpentanoic acid

C17H25NO3 — CID 120517074

IUPAC2-[3-(3,5-dimethylphenyl)propanoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CCc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C17H25NO3/c1-5-8-17(4,16(20)21)18-15(19)7-6-14-10-12(2)9-13(3)11-14/h9-11H,5-8H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyBYRJTCHSOBHEPN-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.00
Rot. Bonds7

About 2-[3-(3,5-dimethylphenyl)propanoylamino]-2-methylpentanoic acid

2-[3-(3,5-dimethylphenyl)propanoylamino]-2-methylpentanoic acid (PubChem CID 120517074) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenyl)propanoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenyl)propanoylamino]-2-methylpentanoic acid
PubChem CID120517074
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[3-(3,5-dimethylphenyl)propanoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CCc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C17H25NO3/c1-5-8-17(4,16(20)21)18-15(19)7-6-14-10-12(2)9-13(3)11-14/h9-11H,5-8H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyBYRJTCHSOBHEPN-UHFFFAOYSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenyl)propanoylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[3-(3,5-dimethylphenyl)propanoylamino]-2-methylpentanoic acid (CID 120517074) is 2-[3-(3,5-dimethylphenyl)propanoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[3-(3,5-dimethylphenyl)propanoylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[3-(3,5-dimethylphenyl)propanoylamino]-2-methylpentanoic acid is CCCC(C)(NC(=O)CCc1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of 2-[3-(3,5-dimethylphenyl)propanoylamino]-2-methylpentanoic acid?
The InChIKey is BYRJTCHSOBHEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-8-17(4,16(20)21)18-15(19)7-6-14-10-12(2)9-13(3)11-14/h9-11H,5-8H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(3,5-dimethylphenyl)propanoylamino]-2-methylpentanoic acid?
2-[3-(3,5-dimethylphenyl)propanoylamino]-2-methylpentanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenyl)propanoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 120517074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).