2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid

C13H20N2O3 — CID 115240470

IUPAC2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid
SMILESCOc1c(C)cc(NCC(N)C(=O)O)c(C)c1C
InChIInChI=1S/C13H20N2O3/c1-7-5-11(15-6-10(14)13(16)17)8(2)9(3)12(7)18-4/h5,10,15H,6,14H2,1-4H3,(H,16,17)
InChIKeyFGWCOHCDPJAWEB-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.44
Rot. Bonds5

About 2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid

2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid (PubChem CID 115240470) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid
PubChem CID115240470
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid
SMILESCOc1c(C)cc(NCC(N)C(=O)O)c(C)c1C
InChIInChI=1S/C13H20N2O3/c1-7-5-11(15-6-10(14)13(16)17)8(2)9(3)12(7)18-4/h5,10,15H,6,14H2,1-4H3,(H,16,17)
InChIKeyFGWCOHCDPJAWEB-UHFFFAOYSA-N
XLogP1.44
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid
CID 115241472
methyl 2-(4-methoxy-2,3,5-trimethylanilino)acetate
CID 115232672
2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid
CID 115241061
1-N-(4-methoxy-2,3,5-trimethylphenyl)-2-methylpropane-1,2-diamine
CID 115135651
2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid
CID 115127764
4-methoxy-N-(methoxymethyl)-2,3,5-trimethylaniline
CID 115258230
2-amino-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117385942
2-amino-3-(2-bromo-4-methylanilino)propanoic acid
CID 103231660
2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid
CID 103267499
2-(hydroxymethyl)-N-(4-methoxy-2,3,5-trimethylphenyl)butanamide
CID 115186351
3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol
CID 115224602
2-amino-3-(3,4-dimethylanilino)propanoic acid
CID 103234153

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid?
The IUPAC name of 2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid (CID 115240470) is 2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid?
The canonical SMILES for 2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid is COc1c(C)cc(NCC(N)C(=O)O)c(C)c1C.
What is the InChIKey of 2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid?
The InChIKey is FGWCOHCDPJAWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-7-5-11(15-6-10(14)13(16)17)8(2)9(3)12(7)18-4/h5,10,15H,6,14H2,1-4H3,(H,16,17).
What are the key properties of 2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid?
2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid is sourced from PubChem (CID 115240470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).