2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

C16H14BrNO4 — CID 16773465

IUPAC2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO4/c17-12-5-3-11(4-6-12)15(20)18-14(16(21)22)9-10-1-7-13(19)8-2-10/h1-8,14,19H,9H2,(H,18,20)(H,21,22)
InChIKeyYJUMTIMBSWODGX-UHFFFAOYSA-N
MW364.20 g/mol
LogP2.58
Rot. Bonds5

About 2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 16773465) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is 2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID16773465
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO4/c17-12-5-3-11(4-6-12)15(20)18-14(16(21)22)9-10-1-7-13(19)8-2-10/h1-8,14,19H,9H2,(H,18,20)(H,21,22)
InChIKeyYJUMTIMBSWODGX-UHFFFAOYSA-N
XLogP2.58
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 135315144
2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid
CID 175401031
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 29299826
(2S)-2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54193828
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536
(2R)-3-(4-hydroxyphenyl)-2-(pyridazine-4-carbonylamino)propanoic acid
CID 104904446
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid (CID 16773465) is 2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is YJUMTIMBSWODGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c17-12-5-3-11(4-6-12)15(20)18-14(16(21)22)9-10-1-7-13(19)8-2-10/h1-8,14,19H,9H2,(H,18,20)(H,21,22).
What are the key properties of 2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 364.20 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 16773465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).