4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid

C15H22N2O5 — CID 3360115

IUPAC4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)CC(NCCCO)C(=O)O)cc1
InChIInChI=1S/C15H22N2O5/c1-2-22-12-6-4-11(5-7-12)17-14(19)10-13(15(20)21)16-8-3-9-18/h4-7,13,16,18H,2-3,8-10H2,1H3,(H,17,19)(H,20,21)
InChIKeyGJABIFYLWPRUEA-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.84
Rot. Bonds10

About 4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid

4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid (PubChem CID 3360115) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
PubChem CID3360115
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)CC(NCCCO)C(=O)O)cc1
InChIInChI=1S/C15H22N2O5/c1-2-22-12-6-4-11(5-7-12)17-14(19)10-13(15(20)21)16-8-3-9-18/h4-7,13,16,18H,2-3,8-10H2,1H3,(H,17,19)(H,20,21)
InChIKeyGJABIFYLWPRUEA-UHFFFAOYSA-N
XLogP0.84
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 16803523
(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7422377
(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591100
(2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 7591444
4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid
CID 66491367
4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid
CID 27331834
(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591170
(2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]amino]propanoic acid
CID 83193372
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
N-(4-ethoxyphenyl)-3-hydroxybutanamide
CID 14130
N-(4-ethoxyphenyl)-4-(propan-2-ylamino)butanamide
CID 54928721

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid (CID 3360115) is 4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid is CCOc1ccc(NC(=O)CC(NCCCO)C(=O)O)cc1.
What is the InChIKey of 4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
The InChIKey is GJABIFYLWPRUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-2-22-12-6-4-11(5-7-12)17-14(19)10-13(15(20)21)16-8-3-9-18/h4-7,13,16,18H,2-3,8-10H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid has a molecular weight of 310.35 g/mol, XLogP of 0.84, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 3360115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).