2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid

C12H18N2O4 — CID 64583436

IUPAC2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1ccc(CNCC(N)C(=O)O)cc1OC
InChIInChI=1S/C12H18N2O4/c1-17-10-4-3-8(5-11(10)18-2)6-14-7-9(13)12(15)16/h3-5,9,14H,6-7,13H2,1-2H3,(H,15,16)
InChIKeyYLBWCCRBNJJNNQ-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.21
Rot. Bonds7

About 2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid

2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid (PubChem CID 64583436) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid
PubChem CID64583436
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1ccc(CNCC(N)C(=O)O)cc1OC
InChIInChI=1S/C12H18N2O4/c1-17-10-4-3-8(5-11(10)18-2)6-14-7-9(13)12(15)16/h3-5,9,14H,6-7,13H2,1-2H3,(H,15,16)
InChIKeyYLBWCCRBNJJNNQ-UHFFFAOYSA-N
XLogP0.21
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[(3-ethyl-4-methoxyphenyl)methylamino]propanoic acid
CID 115240676
2-amino-3-[(5-ethyl-2-methoxyphenyl)methylamino]propanoic acid
CID 115240677
1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
CID 45074838
2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid
CID 115240648
1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine
CID 83957273
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-5-(3,4-dimethoxyphenyl)pentanoic acid
CID 115005508
1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol
CID 60886428
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;oxalic acid
CID 17365906
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 115763989

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid?
The IUPAC name of 2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid (CID 64583436) is 2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid is COc1ccc(CNCC(N)C(=O)O)cc1OC.
What is the InChIKey of 2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid?
The InChIKey is YLBWCCRBNJJNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-17-10-4-3-8(5-11(10)18-2)6-14-7-9(13)12(15)16/h3-5,9,14H,6-7,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid?
2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 64583436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).