3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid

C14H14BrNO3S — CID 107737763

IUPAC3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NCc1cc(Br)ccc1O)c1cccs1
InChIInChI=1S/C14H14BrNO3S/c15-10-3-4-12(17)9(6-10)8-16-11(7-14(18)19)13-2-1-5-20-13/h1-6,11,16-17H,7-8H2,(H,18,19)
InChIKeyHSOMDCRUKKQLCL-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.52
Rot. Bonds6

About 3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid

3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 107737763) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID107737763
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NCc1cc(Br)ccc1O)c1cccs1
InChIInChI=1S/C14H14BrNO3S/c15-10-3-4-12(17)9(6-10)8-16-11(7-14(18)19)13-2-1-5-20-13/h1-6,11,16-17H,7-8H2,(H,18,19)
InChIKeyHSOMDCRUKKQLCL-UHFFFAOYSA-N
XLogP3.52
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chloro-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727756
3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727664
4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 113229716
4-bromo-2-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 102675102
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 79150716
methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724977
3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 3280711
3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727634
3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 61037533
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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid (CID 107737763) is 3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NCc1cc(Br)ccc1O)c1cccs1.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is HSOMDCRUKKQLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c15-10-3-4-12(17)9(6-10)8-16-11(7-14(18)19)13-2-1-5-20-13/h1-6,11,16-17H,7-8H2,(H,18,19).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 356.24 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 107737763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).