2-[3-(4-aminophenyl)propanoyloxy]butanoic acid

C13H17NO4 — CID 64663009

IUPAC2-[3-(4-aminophenyl)propanoyloxy]butanoic acid
SMILESCCC(OC(=O)CCc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-2-11(13(16)17)18-12(15)8-5-9-3-6-10(14)7-4-9/h3-4,6-7,11H,2,5,8,14H2,1H3,(H,16,17)
InChIKeyOZIUTWFMLLSVKE-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.61
Rot. Bonds6

About 2-[3-(4-aminophenyl)propanoyloxy]butanoic acid

2-[3-(4-aminophenyl)propanoyloxy]butanoic acid (PubChem CID 64663009) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[3-(4-aminophenyl)propanoyloxy]butanoic acid.

Molecular Properties

Compound Name2-[3-(4-aminophenyl)propanoyloxy]butanoic acid
PubChem CID64663009
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[3-(4-aminophenyl)propanoyloxy]butanoic acid
SMILESCCC(OC(=O)CCc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-2-11(13(16)17)18-12(15)8-5-9-3-6-10(14)7-4-9/h3-4,6-7,11H,2,5,8,14H2,1H3,(H,16,17)
InChIKeyOZIUTWFMLLSVKE-UHFFFAOYSA-N
XLogP1.61
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
CID 61314877
3-[3-(4-aminophenyl)propanoylamino]-2-methoxypropanoic acid
CID 106108939
(2S)-2-(2-phenylacetyl)oxybutanoic acid
CID 124585457
2-propoxyethyl 3-(4-aminophenyl)propanoate
CID 63687090
2-[3-(4-aminophenoxy)propanoyloxy]pentanoic acid
CID 83050258
butan-2-yl 3-phenylpropanoate
CID 562005
diethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate
CID 14748412
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-aminophenyl)propanoate
CID 61315262
propan-2-yl 3-(4-ethylphenyl)propanoate
CID 112722960
(2S)-3-(4-aminophenyl)-2-methoxypropanoic acid
CID 67008033
1-(4-aminophenyl)hexan-3-one
CID 116605405
pentan-3-yl 3-(3-aminophenyl)propanoate
CID 80701081

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenyl)propanoyloxy]butanoic acid?
The IUPAC name of 2-[3-(4-aminophenyl)propanoyloxy]butanoic acid (CID 64663009) is 2-[3-(4-aminophenyl)propanoyloxy]butanoic acid.
What is the SMILES notation for 2-[3-(4-aminophenyl)propanoyloxy]butanoic acid?
The canonical SMILES for 2-[3-(4-aminophenyl)propanoyloxy]butanoic acid is CCC(OC(=O)CCc1ccc(N)cc1)C(=O)O.
What is the InChIKey of 2-[3-(4-aminophenyl)propanoyloxy]butanoic acid?
The InChIKey is OZIUTWFMLLSVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-11(13(16)17)18-12(15)8-5-9-3-6-10(14)7-4-9/h3-4,6-7,11H,2,5,8,14H2,1H3,(H,16,17).
What are the key properties of 2-[3-(4-aminophenyl)propanoyloxy]butanoic acid?
2-[3-(4-aminophenyl)propanoyloxy]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminophenyl)propanoyloxy]butanoic acid is sourced from PubChem (CID 64663009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).