methyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate

C14H19NO6 — CID 103957103

IUPACmethyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H19NO6/c1-20-8-7-15(6-5-13(18)21-2)14(19)10-3-4-11(16)12(17)9-10/h3-4,9,16-17H,5-8H2,1-2H3
InChIKeyIOLCPAREKJMKPG-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.75
Rot. Bonds7

About methyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate

methyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate (PubChem CID 103957103) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate
PubChem CID103957103
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Namemethyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H19NO6/c1-20-8-7-15(6-5-13(18)21-2)14(19)10-3-4-11(16)12(17)9-10/h3-4,9,16-17H,5-8H2,1-2H3
InChIKeyIOLCPAREKJMKPG-UHFFFAOYSA-N
XLogP0.75
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
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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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide
CID 107728389
N-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide
CID 107729074
methyl 3-[(4-aminobenzoyl)-(2-methoxyethyl)amino]propanoate
CID 115532929
methyl 3-[(2,6-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate
CID 107689507
methyl 3-[(3,5-dimethylbenzoyl)-(2-methoxyethyl)amino]propanoate
CID 78959076
methyl 3-[(2,6-dichloropyridine-4-carbonyl)-(2-methoxyethyl)amino]propanoate
CID 78959056
4-amino-3-hydroxy-N,N-bis(2-methoxyethyl)benzamide
CID 107074165
methyl 3-[(6-fluoropyridine-3-carbonyl)-(2-methoxyethyl)amino]propanoate
CID 78962224
3-hydroxy-4-methoxy-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzamide
CID 79672066
methyl 3-[(4-fluoro-2-methylbenzoyl)-(2-methoxyethyl)amino]propanoate
CID 115745885
methyl 3-[(3-amino-5-bromobenzoyl)-(2-methoxyethyl)amino]propanoate
CID 115532935
ethyl 3-[2-methoxyethyl-(4-methylbenzoyl)amino]propanoate
CID 42702523

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate?
The IUPAC name of methyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate (CID 103957103) is methyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of methyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate?
The InChIKey is IOLCPAREKJMKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-20-8-7-15(6-5-13(18)21-2)14(19)10-3-4-11(16)12(17)9-10/h3-4,9,16-17H,5-8H2,1-2H3.
What are the key properties of methyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate?
methyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate has a molecular weight of 297.31 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 103957103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).