4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid

C13H18N2O4 — CID 107836146

IUPAC4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid
SMILESNc1ccc(CCC(=O)NCCC(O)C(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c14-10-4-1-9(2-5-10)3-6-12(17)15-8-7-11(16)13(18)19/h1-2,4-5,11,16H,3,6-8,14H2,(H,15,17)(H,18,19)
InChIKeyVGFGHALURUSUDG-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.15
Rot. Bonds7

About 4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid

4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid (PubChem CID 107836146) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid
PubChem CID107836146
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid
SMILESNc1ccc(CCC(=O)NCCC(O)C(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c14-10-4-1-9(2-5-10)3-6-12(17)15-8-7-11(16)13(18)19/h1-2,4-5,11,16H,3,6-8,14H2,(H,15,17)(H,18,19)
InChIKeyVGFGHALURUSUDG-UHFFFAOYSA-N
XLogP0.15
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.15
H-Bond Donors ≤ 54
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

(2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid
CID 114006677
3-[3-(4-aminophenyl)propanoylamino]propanoic acid
CID 113290550
N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183
3-(4-aminophenyl)-N-(3-hydroxy-4-methoxybutyl)propanamide
CID 106242200
(2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107836360
N-(3-amino-3-oxopropyl)-3-(4-aminophenyl)propanamide
CID 43553907
(2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid
CID 107834523
(2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid
CID 107834218
N-(4-aminobutyl)-3-(4-aminophenyl)propanamide
CID 115341376
(2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid
CID 104965265
(2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107834076
3-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]propanamide
CID 28712797

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid (CID 107836146) is 4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid is Nc1ccc(CCC(=O)NCCC(O)C(=O)O)cc1.
What is the InChIKey of 4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid?
The InChIKey is VGFGHALURUSUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c14-10-4-1-9(2-5-10)3-6-12(17)15-8-7-11(16)13(18)19/h1-2,4-5,11,16H,3,6-8,14H2,(H,15,17)(H,18,19).
What are the key properties of 4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid?
4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.15, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107836146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).