3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid

C15H17NO4S — CID 43727749

IUPAC3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid
SMILESCC(NC(CC(=O)O)c1cccs1)c1ccc(O)cc1O
InChIInChI=1S/C15H17NO4S/c1-9(11-5-4-10(17)7-13(11)18)16-12(8-15(19)20)14-3-2-6-21-14/h2-7,9,12,16-18H,8H2,1H3,(H,19,20)
InChIKeyQHFFZDVNSORAIM-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.03
Rot. Bonds6

About 3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid

3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 43727749) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID43727749
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid
SMILESCC(NC(CC(=O)O)c1cccs1)c1ccc(O)cc1O
InChIInChI=1S/C15H17NO4S/c1-9(11-5-4-10(17)7-13(11)18)16-12(8-15(19)20)14-3-2-6-21-14/h2-7,9,12,16-18H,8H2,1H3,(H,19,20)
InChIKeyQHFFZDVNSORAIM-UHFFFAOYSA-N
XLogP3.03
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol
CID 43206010
3-thiophen-2-yl-3-(1-thiophen-3-ylethylamino)propanoic acid
CID 62090331
methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate
CID 43725033
3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43727724
3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid
CID 43727716
3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid
CID 113486874
3-(dicyclopropylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 43727742
2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol
CID 81399035
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
3-fluoro-4-[1-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]phenol
CID 107715315
5-methyl-2-[1-[(2-methyl-1-thiophen-2-ylpropyl)amino]ethyl]phenol
CID 43722930
3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727664

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid (CID 43727749) is 3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid is CC(NC(CC(=O)O)c1cccs1)c1ccc(O)cc1O.
What is the InChIKey of 3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is QHFFZDVNSORAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-9(11-5-4-10(17)7-13(11)18)16-12(8-15(19)20)14-3-2-6-21-14/h2-7,9,12,16-18H,8H2,1H3,(H,19,20).
What are the key properties of 3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid?
3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 307.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43727749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).