3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid

C10H13NO4 — CID 43139941

IUPAC3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO4/c12-8-2-1-7(5-9(8)13)6-11-4-3-10(14)15/h1-2,5,11-13H,3-4,6H2,(H,14,15)
InChIKeyVMPIUEXJZMJNJT-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.66
Rot. Bonds5

About 3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid

3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid (PubChem CID 43139941) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
PubChem CID43139941
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO4/c12-8-2-1-7(5-9(8)13)6-11-4-3-10(14)15/h1-2,5,11-13H,3-4,6H2,(H,14,15)
InChIKeyVMPIUEXJZMJNJT-UHFFFAOYSA-N
XLogP0.66
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dihydroxyphenyl)methylamino]acetic acid
CID 43135200
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
4-[(2-hydroxyethylamino)methyl]benzene-1,2-diol
CID 28832999
2-[(3,4-dihydroxyphenyl)methylamino]ethylurea
CID 83111530
4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol
CID 28714440
4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
CID 106841084
4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol
CID 63226391
4-[[2-(dimethylamino)ethylamino]methyl]benzene-1,2-diol
CID 4663866
3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid
CID 43139894
3-(1-benzofuran-5-ylmethylamino)propanoic acid
CID 139017040
[(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid
CID 83291612

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid (CID 43139941) is 3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid is O=C(O)CCNCc1ccc(O)c(O)c1.
What is the InChIKey of 3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid?
The InChIKey is VMPIUEXJZMJNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c12-8-2-1-7(5-9(8)13)6-11-4-3-10(14)15/h1-2,5,11-13H,3-4,6H2,(H,14,15).
What are the key properties of 3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid?
3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 43139941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).