3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-2,5-dimethyl-4-pyridinyl)methylamino]propanoic acid

C17H20N2O5 — CID 90668499

IUPAC3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-2,5-dimethyl-4-pyridinyl)methylamino]propanoic acid
SMILESCc1cnc(C)c(O)c1CNC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C17H20N2O5/c1-9-7-18-10(2)16(22)12(9)8-19-13(17(23)24)5-11-3-4-14(20)15(21)6-11/h3-4,6-7,13,19-22H,5,8H2,1-2H3,(H,23,24)
InChIKeyUPDWLJNMTZMHFX-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.60
Rot. Bonds6

About 3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-2,5-dimethyl-4-pyridinyl)methylamino]propanoic acid

3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-2,5-dimethyl-4-pyridinyl)methylamino]propanoic acid (PubChem CID 90668499) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-2,5-dimethyl-4-pyridinyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-2,5-dimethyl-4-pyridinyl)methylamino]propanoic acid
PubChem CID90668499
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-2,5-dimethyl-4-pyridinyl)methylamino]propanoic acid
SMILESCc1cnc(C)c(O)c1CNC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C17H20N2O5/c1-9-7-18-10(2)16(22)12(9)8-19-13(17(23)24)5-11-3-4-14(20)15(21)6-11/h3-4,6-7,13,19-22H,5,8H2,1-2H3,(H,23,24)
InChIKeyUPDWLJNMTZMHFX-UHFFFAOYSA-N
XLogP1.60
TPSA122.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-2,5-dimethyl-4-pyridinyl)methylamino]propanoic acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-2,5-dimethyl-4-pyridinyl)methylamino]propanoic acid (CID 90668499) is 3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-2,5-dimethyl-4-pyridinyl)methylamino]propanoic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-2,5-dimethyl-4-pyridinyl)methylamino]propanoic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-2,5-dimethyl-4-pyridinyl)methylamino]propanoic acid is Cc1cnc(C)c(O)c1CNC(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-2,5-dimethyl-4-pyridinyl)methylamino]propanoic acid?
The InChIKey is UPDWLJNMTZMHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-9-7-18-10(2)16(22)12(9)8-19-13(17(23)24)5-11-3-4-14(20)15(21)6-11/h3-4,6-7,13,19-22H,5,8H2,1-2H3,(H,23,24).
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-2,5-dimethyl-4-pyridinyl)methylamino]propanoic acid?
3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-2,5-dimethyl-4-pyridinyl)methylamino]propanoic acid has a molecular weight of 332.36 g/mol, XLogP of 1.60, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-2,5-dimethyl-4-pyridinyl)methylamino]propanoic acid is sourced from PubChem (CID 90668499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).