(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C17H16BrNO4 — CID 59127039

IUPAC(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(CBr)cc1
InChIInChI=1S/C17H16BrNO4/c18-10-12-1-5-13(6-2-12)16(21)19-15(17(22)23)9-11-3-7-14(20)8-4-11/h1-8,15,20H,9-10H2,(H,19,21)(H,22,23)/t15-/m0/s1
InChIKeyVGFZGQKAASWQCQ-HNNXBMFYSA-N
MW378.22 g/mol
LogP2.71
Rot. Bonds6

About (2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 59127039) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is (2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID59127039
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(CBr)cc1
InChIInChI=1S/C17H16BrNO4/c18-10-12-1-5-13(6-2-12)16(21)19-15(17(22)23)9-11-3-7-14(20)8-4-11/h1-8,15,20H,9-10H2,(H,19,21)(H,22,23)/t15-/m0/s1
InChIKeyVGFZGQKAASWQCQ-HNNXBMFYSA-N
XLogP2.71
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
(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
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
(2R)-3-(4-hydroxyphenyl)-2-(pyridazine-4-carbonylamino)propanoic acid
CID 104904446
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid
CID 89069294
2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 167779564
3-(4-hydroxyphenyl)-2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 13293155

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 59127039) is (2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(CBr)cc1.
What is the InChIKey of (2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is VGFZGQKAASWQCQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c18-10-12-1-5-13(6-2-12)16(21)19-15(17(22)23)9-11-3-7-14(20)8-4-11/h1-8,15,20H,9-10H2,(H,19,21)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 378.22 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 59127039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).