2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid

C12H18N2O3 — CID 115240648

IUPAC2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid
SMILESCOc1ccc(C)cc1CNCC(N)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-8-3-4-11(17-2)9(5-8)6-14-7-10(13)12(15)16/h3-5,10,14H,6-7,13H2,1-2H3,(H,15,16)
InChIKeyKKDLTUKBXYDZGG-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.51
Rot. Bonds6

About 2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid

2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid (PubChem CID 115240648) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid
PubChem CID115240648
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid
SMILESCOc1ccc(C)cc1CNCC(N)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-8-3-4-11(17-2)9(5-8)6-14-7-10(13)12(15)16/h3-5,10,14H,6-7,13H2,1-2H3,(H,15,16)
InChIKeyKKDLTUKBXYDZGG-UHFFFAOYSA-N
XLogP0.51
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-amino-3-[(2-methoxy-5-methylphenyl)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-(2-methoxy-5-methylphenyl)ethylamino]propanoic acid
CID 115240818
2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 115240654
2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid
CID 115240667
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-[(3-ethyl-4-methoxyphenyl)methylamino]propanoic acid
CID 115240676
2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid
CID 64583436
2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid
CID 115240689
3-[(2-methoxy-5-methylphenyl)methylamino]propanamide
CID 43423932
(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid
CID 93056746
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
N'-[(2-methoxy-5-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diamine
CID 115252463

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid?
The IUPAC name of 2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid (CID 115240648) is 2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid?
The canonical SMILES for 2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid is COc1ccc(C)cc1CNCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid?
The InChIKey is KKDLTUKBXYDZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8-3-4-11(17-2)9(5-8)6-14-7-10(13)12(15)16/h3-5,10,14H,6-7,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid?
2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid has a molecular weight of 238.29 g/mol, XLogP of 0.51, 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-5-methylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 115240648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).