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

C14H15NO4S — CID 43727664

IUPAC3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NCc1ccc(O)c(O)c1)c1cccs1
InChIInChI=1S/C14H15NO4S/c16-11-4-3-9(6-12(11)17)8-15-10(7-14(18)19)13-2-1-5-20-13/h1-6,10,15-17H,7-8H2,(H,18,19)
InChIKeySLZMWEXTFDLBEU-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.46
Rot. Bonds6

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

3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 43727664) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID43727664
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NCc1ccc(O)c(O)c1)c1cccs1
InChIInChI=1S/C14H15NO4S/c16-11-4-3-9(6-12(11)17)8-15-10(7-14(18)19)13-2-1-5-20-13/h1-6,10,15-17H,7-8H2,(H,18,19)
InChIKeySLZMWEXTFDLBEU-UHFFFAOYSA-N
XLogP2.46
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727634
3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 3280711
3-[(5-chloro-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727756
3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 107737763
3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 79150716
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 66385558
3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 62329407
3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727594
methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43787009
3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 106936202
3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43787534

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid (CID 43727664) is 3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NCc1ccc(O)c(O)c1)c1cccs1.
What is the InChIKey of 3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is SLZMWEXTFDLBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c16-11-4-3-9(6-12(11)17)8-15-10(7-14(18)19)13-2-1-5-20-13/h1-6,10,15-17H,7-8H2,(H,18,19).
What are the key properties of 3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.46, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43727664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).