2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid

C20H21BrNO6P — CID 67153170

IUPAC2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid
SMILESO=C(NCCP(=O)(O)CC(Cc1ccc(Br)cc1)C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C20H21BrNO6P/c21-17-8-6-14(7-9-17)12-16(20(25)26)13-29(27,28)11-10-22-19(24)18(23)15-4-2-1-3-5-15/h1-9,16H,10-13H2,(H,22,24)(H,25,26)(H,27,28)
InChIKeyZUBJCHQRGYAMAU-UHFFFAOYSA-N
MW482.27 g/mol
LogP2.96
Rot. Bonds10

About 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid

2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid (PubChem CID 67153170) has the molecular formula C20H21BrNO6P and a molecular weight of 482.27 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid
PubChem CID67153170
Molecular FormulaC20H21BrNO6P
Molecular Weight482.27 g/mol
Exact Mass481.03
IUPAC Name2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid
SMILESO=C(NCCP(=O)(O)CC(Cc1ccc(Br)cc1)C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C20H21BrNO6P/c21-17-8-6-14(7-9-17)12-16(20(25)26)13-29(27,28)11-10-22-19(24)18(23)15-4-2-1-3-5-15/h1-9,16H,10-13H2,(H,22,24)(H,25,26)(H,27,28)
InChIKeyZUBJCHQRGYAMAU-UHFFFAOYSA-N
XLogP2.96
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.27
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid
CID 67153169
2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 90197101
2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid
CID 70147295
(2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid
CID 1112955
2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673442
N-(4-bromophenyl)-2-oxo-2-phenylacetamide
CID 15620422
(3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate
CID 6979206
2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid
CID 18472786
2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445901
(2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445902
4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
CID 129195923
2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid
CID 79418227

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid (CID 67153170) is 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid is O=C(NCCP(=O)(O)CC(Cc1ccc(Br)cc1)C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid?
The InChIKey is ZUBJCHQRGYAMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrNO6P/c21-17-8-6-14(7-9-17)12-16(20(25)26)13-29(27,28)11-10-22-19(24)18(23)15-4-2-1-3-5-15/h1-9,16H,10-13H2,(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid?
2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid has a molecular weight of 482.27 g/mol, XLogP of 2.96, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid is sourced from PubChem (CID 67153170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).