(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid

C12H16N2O4 — CID 107825228

IUPAC(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid
SMILESNc1ccc(CC(=O)N[C@H](CCO)C(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c13-9-3-1-8(2-4-9)7-11(16)14-10(5-6-15)12(17)18/h1-4,10,15H,5-7,13H2,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeySTJXRRZKBNAFOK-SNVBAGLBSA-N
MW252.27 g/mol
LogP-0.24
Rot. Bonds6

About (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid

(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 107825228) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid
PubChem CID107825228
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid
SMILESNc1ccc(CC(=O)N[C@H](CCO)C(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c13-9-3-1-8(2-4-9)7-11(16)14-10(5-6-15)12(17)18/h1-4,10,15H,5-7,13H2,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeySTJXRRZKBNAFOK-SNVBAGLBSA-N
XLogP-0.24
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.24
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'}

Analyze (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 107146910
(2S)-2-[[2-(4-acetamidophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107821893
(2R)-2-[[2-(4-acetamidophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107822994
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107821775
(2R)-2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 107825145
2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 166317775
2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 104502412
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307180
(2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid
CID 123752589
(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid
CID 107824796
4-hydroxy-2-[[2-(2-hydroxyphenyl)acetyl]amino]butanoic acid
CID 80741384
(2R)-4-hydroxy-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]butanoic acid
CID 107822772

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid (CID 107825228) is (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid is Nc1ccc(CC(=O)N[C@H](CCO)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is STJXRRZKBNAFOK-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-9-3-1-8(2-4-9)7-11(16)14-10(5-6-15)12(17)18/h1-4,10,15H,5-7,13H2,(H,14,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid?
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107825228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).