(2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid

C13H20N2O3 — CID 166106849

IUPAC(2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid
SMILESCc1ccc(OCCNCC[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C13H20N2O3/c1-10-2-4-11(5-3-10)18-9-8-15-7-6-12(14)13(16)17/h2-5,12,15H,6-9,14H2,1H3,(H,16,17)/t12-/m1/s1
InChIKeyXMWSMAZXQWTQSP-GFCCVEGCSA-N
MW252.31 g/mol
LogP0.77
Rot. Bonds8

About (2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid

(2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid (PubChem CID 166106849) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid
PubChem CID166106849
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid
SMILESCc1ccc(OCCNCC[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C13H20N2O3/c1-10-2-4-11(5-3-10)18-9-8-15-7-6-12(14)13(16)17/h2-5,12,15H,6-9,14H2,1H3,(H,16,17)/t12-/m1/s1
InChIKeyXMWSMAZXQWTQSP-GFCCVEGCSA-N
XLogP0.77
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic 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

2-(4-methylphenoxy)-N-[2-(4-methylphenoxy)ethyl]ethanamine
CID 18793139
(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid
CID 93031279
2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid
CID 115241193
N-[2-(4-methylphenoxy)ethyl]-2-phenoxyethanamine;hydrochloride
CID 18793114
ethyl 2-amino-4-(4-methylphenoxy)butanoate
CID 63041349
2-amino-4-(4-phenylphenoxy)butanoic acid
CID 63041328
2-amino-N-[3-(4-methylphenoxy)propyl]-4-methylsulfonylbutanamide
CID 119957064
2-hydroxy-5-(4-methylphenoxy)pentanoic acid
CID 69033071
N-[2-[4-(4-methylphenyl)phenoxy]ethyl]propan-1-amine
CID 63516073
2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid
CID 108881262
2-(butylamino)ethyl 2-(4-methylphenoxy)acetate
CID 82532372
N-[3-(4-methylphenoxy)propyl]acetamide
CID 58966904

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid?
The IUPAC name of (2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid (CID 166106849) is (2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid.
What is the SMILES notation for (2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid?
The canonical SMILES for (2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid is Cc1ccc(OCCNCC[C@@H](N)C(=O)O)cc1.
What is the InChIKey of (2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid?
The InChIKey is XMWSMAZXQWTQSP-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10-2-4-11(5-3-10)18-9-8-15-7-6-12(14)13(16)17/h2-5,12,15H,6-9,14H2,1H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid?
(2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid has a molecular weight of 252.31 g/mol, XLogP of 0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid is sourced from PubChem (CID 166106849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).