3-[4-hydroxy-N-(3-oxopropyl)anilino]propanoic acid

C12H15NO4 — CID 170008288

IUPAC3-[4-hydroxy-N-(3-oxopropyl)anilino]propanoic acid
SMILESO=CCCN(CCC(=O)O)c1ccc(O)cc1
InChIInChI=1S/C12H15NO4/c14-9-1-7-13(8-6-12(16)17)10-2-4-11(15)5-3-10/h2-5,9,15H,1,6-8H2,(H,16,17)
InChIKeyUNUSBPAGPMUOIT-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.26
Rot. Bonds7

About 3-[4-hydroxy-N-(3-oxopropyl)anilino]propanoic acid

3-[4-hydroxy-N-(3-oxopropyl)anilino]propanoic acid (PubChem CID 170008288) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-[4-hydroxy-N-(3-oxopropyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-N-(3-oxopropyl)anilino]propanoic acid
PubChem CID170008288
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-[4-hydroxy-N-(3-oxopropyl)anilino]propanoic acid
SMILESO=CCCN(CCC(=O)O)c1ccc(O)cc1
InChIInChI=1S/C12H15NO4/c14-9-1-7-13(8-6-12(16)17)10-2-4-11(15)5-3-10/h2-5,9,15H,1,6-8H2,(H,16,17)
InChIKeyUNUSBPAGPMUOIT-UHFFFAOYSA-N
XLogP1.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid
CID 95532683
3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid
CID 82317034
3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid
CID 115514606
3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317597
3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317527
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-[N-(3-aminopropyl)anilino]propanoic acid
CID 63654243
3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319128
3-[N-[2-[(2-methylpropan-2-yl)oxy]ethyl]anilino]propanoic acid
CID 112590567
3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid
CID 82319968

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-N-(3-oxopropyl)anilino]propanoic acid?
The IUPAC name of 3-[4-hydroxy-N-(3-oxopropyl)anilino]propanoic acid (CID 170008288) is 3-[4-hydroxy-N-(3-oxopropyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-hydroxy-N-(3-oxopropyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-hydroxy-N-(3-oxopropyl)anilino]propanoic acid is O=CCCN(CCC(=O)O)c1ccc(O)cc1.
What is the InChIKey of 3-[4-hydroxy-N-(3-oxopropyl)anilino]propanoic acid?
The InChIKey is UNUSBPAGPMUOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-9-1-7-13(8-6-12(16)17)10-2-4-11(15)5-3-10/h2-5,9,15H,1,6-8H2,(H,16,17).
What are the key properties of 3-[4-hydroxy-N-(3-oxopropyl)anilino]propanoic acid?
3-[4-hydroxy-N-(3-oxopropyl)anilino]propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-N-(3-oxopropyl)anilino]propanoic acid is sourced from PubChem (CID 170008288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).