2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid

C13H20N2O3 — CID 115240667

IUPAC2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid
SMILESCOc1cc(C)c(C)cc1CNCC(N)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-8-4-10(12(18-3)5-9(8)2)6-15-7-11(14)13(16)17/h4-5,11,15H,6-7,14H2,1-3H3,(H,16,17)
InChIKeySUHHXWFFGADADH-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.81
Rot. Bonds6

About 2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid

2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid (PubChem CID 115240667) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid
PubChem CID115240667
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid
SMILESCOc1cc(C)c(C)cc1CNCC(N)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-8-4-10(12(18-3)5-9(8)2)6-15-7-11(14)13(16)17/h4-5,11,15H,6-7,14H2,1-3H3,(H,16,17)
InChIKeySUHHXWFFGADADH-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic 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-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid
CID 115240689
2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid
CID 115240648
2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 115240654
2-amino-3-[(2-methoxy-5-propan-2-ylphenyl)methylamino]propanoic acid
CID 115240663
2-amino-3-[(5-ethyl-2-methoxyphenyl)methylamino]propanoic acid
CID 115240677
2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propan-1-ol
CID 115120540
2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid
CID 64583436
2-amino-3-[(3-ethyl-4-methoxyphenyl)methylamino]propanoic acid
CID 115240676
3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 115122094
2-amino-3-[(2-methylphenyl)methylamino]propanoic acid
CID 64583841
2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid
CID 115240850
2-amino-3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoic acid
CID 115240661

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid?
The IUPAC name of 2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid (CID 115240667) is 2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid?
The canonical SMILES for 2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid is COc1cc(C)c(C)cc1CNCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid?
The InChIKey is SUHHXWFFGADADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8-4-10(12(18-3)5-9(8)2)6-15-7-11(14)13(16)17/h4-5,11,15H,6-7,14H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid?
2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 115240667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).