2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid

C20H21BrNO6P — CID 67153169

IUPAC2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid
SMILESCC(NC(=O)C(=O)c1ccccc1)P(=O)(O)CC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C20H21BrNO6P/c1-13(22-19(24)18(23)15-5-3-2-4-6-15)29(27,28)12-16(20(25)26)11-14-7-9-17(21)10-8-14/h2-10,13,16H,11-12H2,1H3,(H,22,24)(H,25,26)(H,27,28)
InChIKeyKTLSGBZZIYVPLS-UHFFFAOYSA-N
MW482.27 g/mol
LogP3.31
Rot. Bonds9

About 2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid

2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid (PubChem CID 67153169) has the molecular formula C20H21BrNO6P and a molecular weight of 482.27 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid
PubChem CID67153169
Molecular FormulaC20H21BrNO6P
Molecular Weight482.27 g/mol
Exact Mass481.03
IUPAC Name2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid
SMILESCC(NC(=O)C(=O)c1ccccc1)P(=O)(O)CC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C20H21BrNO6P/c1-13(22-19(24)18(23)15-5-3-2-4-6-15)29(27,28)12-16(20(25)26)11-14-7-9-17(21)10-8-14/h2-10,13,16H,11-12H2,1H3,(H,22,24)(H,25,26)(H,27,28)
InChIKeyKTLSGBZZIYVPLS-UHFFFAOYSA-N
XLogP3.31
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.27
LogP ≤ 53.31
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-[2-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid
CID 67153170
2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid
CID 70147295
2-[[hydroxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 10719553
(2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
CID 11406618
N-(4-bromophenyl)-2-oxo-2-phenylacetamide
CID 15620422
2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid
CID 74223550
2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673442
2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 90197101
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 122406305
(2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid
CID 1112955
(2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid
CID 78333422

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid (CID 67153169) is 2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid is CC(NC(=O)C(=O)c1ccccc1)P(=O)(O)CC(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid?
The InChIKey is KTLSGBZZIYVPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrNO6P/c1-13(22-19(24)18(23)15-5-3-2-4-6-15)29(27,28)12-16(20(25)26)11-14-7-9-17(21)10-8-14/h2-10,13,16H,11-12H2,1H3,(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid?
2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid has a molecular weight of 482.27 g/mol, XLogP of 3.31, 9 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-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid is sourced from PubChem (CID 67153169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).