(2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid

C14H21N3O4 — CID 7592265

IUPAC(2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
SMILESCNCCCN[C@H](CC(=O)Nc1ccccc1O)C(=O)O
InChIInChI=1S/C14H21N3O4/c1-15-7-4-8-16-11(14(20)21)9-13(19)17-10-5-2-3-6-12(10)18/h2-3,5-6,11,15-16,18H,4,7-9H2,1H3,(H,17,19)(H,20,21)/t11-/m1/s1
InChIKeyYGXCYUPYQMOTMB-LLVKDONJSA-N
MW295.34 g/mol
LogP0.37
Rot. Bonds9

About (2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid

(2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid (PubChem CID 7592265) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
PubChem CID7592265
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name(2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
SMILESCNCCCN[C@H](CC(=O)Nc1ccccc1O)C(=O)O
InChIInChI=1S/C14H21N3O4/c1-15-7-4-8-16-11(14(20)21)9-13(19)17-10-5-2-3-6-12(10)18/h2-3,5-6,11,15-16,18H,4,7-9H2,1H3,(H,17,19)(H,20,21)/t11-/m1/s1
InChIKeyYGXCYUPYQMOTMB-LLVKDONJSA-N
XLogP0.37
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 18858413
(2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592267
(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591170
(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591100
(2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591759
(2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592117
(2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid
CID 41397718
(2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7246411
4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18580979
4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
CID 4047914
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858447
(2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592403

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid (CID 7592265) is (2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid is CNCCCN[C@H](CC(=O)Nc1ccccc1O)C(=O)O.
What is the InChIKey of (2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid?
The InChIKey is YGXCYUPYQMOTMB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-15-7-4-8-16-11(14(20)21)9-13(19)17-10-5-2-3-6-12(10)18/h2-3,5-6,11,15-16,18H,4,7-9H2,1H3,(H,17,19)(H,20,21)/t11-/m1/s1.
What are the key properties of (2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid?
(2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.37, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 7592265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).