2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid

C13H20N2O3 — CID 115241061

IUPAC2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid
SMILESCOc1c(C)cc(NCCC(N)C(=O)O)cc1C
InChIInChI=1S/C13H20N2O3/c1-8-6-10(7-9(2)12(8)18-3)15-5-4-11(14)13(16)17/h6-7,11,15H,4-5,14H2,1-3H3,(H,16,17)
InChIKeyFGKKLTVUMBFUQQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.53
Rot. Bonds6

About 2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid

2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid (PubChem CID 115241061) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid
PubChem CID115241061
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid
SMILESCOc1c(C)cc(NCCC(N)C(=O)O)cc1C
InChIInChI=1S/C13H20N2O3/c1-8-6-10(7-9(2)12(8)18-3)15-5-4-11(14)13(16)17/h6-7,11,15H,4-5,14H2,1-3H3,(H,16,17)
InChIKeyFGKKLTVUMBFUQQ-UHFFFAOYSA-N
XLogP1.53
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.53
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

2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid
CID 115240470
2-amino-4-(2-methoxy-N,3,5-trimethylanilino)butanoic acid
CID 115241124
methyl 2-(4-methoxy-3,5-dimethylanilino)acetate
CID 115232720
2-amino-3-(3,4-dimethylanilino)propanoic acid
CID 103234153
2-amino-3-(4-methoxy-3,5-dimethylanilino)propan-1-ol
CID 115120343
N'-(4-methoxy-3,5-dimethylphenyl)methanediamine
CID 115225476
2-amino-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117385942
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
2-(3-amino-4-methoxy-5-methylanilino)ethanol
CID 143181854
1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242776
methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate
CID 115123244
2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115241048

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid?
The IUPAC name of 2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid (CID 115241061) is 2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid.
What is the SMILES notation for 2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid?
The canonical SMILES for 2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid is COc1c(C)cc(NCCC(N)C(=O)O)cc1C.
What is the InChIKey of 2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid?
The InChIKey is FGKKLTVUMBFUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8-6-10(7-9(2)12(8)18-3)15-5-4-11(14)13(16)17/h6-7,11,15H,4-5,14H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid?
2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid is sourced from PubChem (CID 115241061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).