2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid

C16H23NO4 — CID 119358257

IUPAC2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid
SMILESCc1ccc(OCCCC(=O)N(C)C(C)C(=O)O)cc1C
InChIInChI=1S/C16H23NO4/c1-11-7-8-14(10-12(11)2)21-9-5-6-15(18)17(4)13(3)16(19)20/h7-8,10,13H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyYBKAWROUNVBMPT-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.39
Rot. Bonds7

About 2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid

2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid (PubChem CID 119358257) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid
PubChem CID119358257
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid
SMILESCc1ccc(OCCCC(=O)N(C)C(C)C(=O)O)cc1C
InChIInChI=1S/C16H23NO4/c1-11-7-8-14(10-12(11)2)21-9-5-6-15(18)17(4)13(3)16(19)20/h7-8,10,13H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyYBKAWROUNVBMPT-UHFFFAOYSA-N
XLogP2.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
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-(4-fluorophenoxy)butanoyl-methylamino]propanoic acid
CID 62628008
2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid
CID 62626731
N-(1-aminopropan-2-yl)-3-(3,4-dimethylphenoxy)-N-methylpropanamide;hydrochloride
CID 119585043
2-[methyl(3-phenoxypropanoyl)amino]propanoic acid
CID 62626003
2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid
CID 119208995
2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid
CID 43355237
2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid
CID 119358763
2-[4-(4-methoxyphenyl)butanoyl-methylamino]propanoic acid
CID 119208828
3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676390
2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid
CID 43468670
4-(4-methoxyphenoxy)-N-methyl-N-propan-2-ylbutanamide
CID 86920290
2-(3,4-dimethylphenoxy)ethyl-methylcarbamic acid
CID 146277523

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid?
The IUPAC name of 2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid (CID 119358257) is 2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid is Cc1ccc(OCCCC(=O)N(C)C(C)C(=O)O)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid?
The InChIKey is YBKAWROUNVBMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11-7-8-14(10-12(11)2)21-9-5-6-15(18)17(4)13(3)16(19)20/h7-8,10,13H,5-6,9H2,1-4H3,(H,19,20).
What are the key properties of 2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid?
2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid is sourced from PubChem (CID 119358257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).