2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid

C15H19NO5 — CID 119225405

IUPAC2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid
SMILESCC(=O)c1cccc(OCCCC(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C15H19NO5/c1-10(15(19)20)16-14(18)7-4-8-21-13-6-3-5-12(9-13)11(2)17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyIESKZUYXFQFTKP-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.64
Rot. Bonds8

About 2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid

2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid (PubChem CID 119225405) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid
PubChem CID119225405
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid
SMILESCC(=O)c1cccc(OCCCC(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C15H19NO5/c1-10(15(19)20)16-14(18)7-4-8-21-13-6-3-5-12(9-13)11(2)17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyIESKZUYXFQFTKP-UHFFFAOYSA-N
XLogP1.64
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid
CID 119364270
(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid
CID 119194094
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid
CID 119367312
4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide
CID 48910823
4-(3-acetylphenoxy)-N-[(2R)-2-(ethylamino)propyl]butanamide
CID 120654445
3-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63891368
2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid
CID 43355187
2-[[2-(3-butoxyphenoxy)acetyl]amino]propanoic acid
CID 4733202
4-(3-acetylphenoxy)-N-(1-amino-2-methylpropan-2-yl)butanamide
CID 119524189
1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid
CID 119113838
2-(3-acetylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 51141697
3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196492

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid?
The IUPAC name of 2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid (CID 119225405) is 2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid.
What is the SMILES notation for 2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid?
The canonical SMILES for 2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid is CC(=O)c1cccc(OCCCC(=O)NC(C)C(=O)O)c1.
What is the InChIKey of 2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid?
The InChIKey is IESKZUYXFQFTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-10(15(19)20)16-14(18)7-4-8-21-13-6-3-5-12(9-13)11(2)17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid?
2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid is sourced from PubChem (CID 119225405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).