2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid

C15H14BrNO3 — CID 175401031

IUPAC2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO3/c16-11-3-5-12(6-4-11)17-14(15(19)20)9-10-1-7-13(18)8-2-10/h1-8,14,17-18H,9H2,(H,19,20)
InChIKeyLRHPUXCNIWFXGL-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.26
Rot. Bonds5

About 2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid

2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 175401031) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID175401031
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO3/c16-11-3-5-12(6-4-11)17-14(15(19)20)9-10-1-7-13(18)8-2-10/h1-8,14,17-18H,9H2,(H,19,20)
InChIKeyLRHPUXCNIWFXGL-UHFFFAOYSA-N
XLogP3.26
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine
CID 175700349
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
2-(4-bromoanilino)-2-(4-hydroxyphenyl)acetic acid
CID 54890913
(2S)-2-(4-bromoanilino)pentanoic acid
CID 40788491
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
2-(3-bromoanilino)-3-phenylpropanoic acid
CID 54890868
(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 29299826
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
6-(4-bromoanilino)-2-[(4-hydroxyphenyl)methyl]-6-oxohexanoic acid
CID 163510548

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid (CID 175401031) is 2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid is O=C(O)C(Cc1ccc(O)cc1)Nc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is LRHPUXCNIWFXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c16-11-3-5-12(6-4-11)17-14(15(19)20)9-10-1-7-13(18)8-2-10/h1-8,14,17-18H,9H2,(H,19,20).
What are the key properties of 2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid?
2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 336.19 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 175401031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).