2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid

C14H20N2O4 — CID 18858413

IUPAC2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
SMILESCCCCNC(CC(=O)Nc1ccccc1O)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-2-3-8-15-11(14(19)20)9-13(18)16-10-6-4-5-7-12(10)17/h4-7,11,15,17H,2-3,8-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyJTGOKLIMKCZUSV-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.56
Rot. Bonds8

About 2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid

2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid (PubChem CID 18858413) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
PubChem CID18858413
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
SMILESCCCCNC(CC(=O)Nc1ccccc1O)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-2-3-8-15-11(14(19)20)9-13(18)16-10-6-4-5-7-12(10)17/h4-7,11,15,17H,2-3,8-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyJTGOKLIMKCZUSV-UHFFFAOYSA-N
XLogP1.56
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7592265
(2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592267
(2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid
CID 41397718
(2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592117
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858447
(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592870
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013
(2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592403
4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18581119
2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid
CID 66491410
(2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7246411

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid?
The IUPAC name of 2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid (CID 18858413) is 2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid is CCCCNC(CC(=O)Nc1ccccc1O)C(=O)O.
What is the InChIKey of 2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid?
The InChIKey is JTGOKLIMKCZUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-3-8-15-11(14(19)20)9-13(18)16-10-6-4-5-7-12(10)17/h4-7,11,15,17H,2-3,8-9H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid?
2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 18858413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).