2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid

C26H27BrNO6P — CID 70147295

IUPAC2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid
SMILESO=C(NC(Cc1ccccc1)P(=O)(O)CC(Cc1ccc(Br)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C26H27BrNO6P/c27-23-13-11-20(12-14-23)15-22(25(29)30)18-35(32,33)24(16-19-7-3-1-4-8-19)28-26(31)34-17-21-9-5-2-6-10-21/h1-14,22,24H,15-18H2,(H,28,31)(H,29,30)(H,32,33)
InChIKeyYQFSYGCALZJLRR-UHFFFAOYSA-N
MW560.38 g/mol
LogP5.46
Rot. Bonds11

About 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid

2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid (PubChem CID 70147295) has the molecular formula C26H27BrNO6P and a molecular weight of 560.38 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid
PubChem CID70147295
Molecular FormulaC26H27BrNO6P
Molecular Weight560.38 g/mol
Exact Mass559.08
IUPAC Name2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid
SMILESO=C(NC(Cc1ccccc1)P(=O)(O)CC(Cc1ccc(Br)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C26H27BrNO6P/c27-23-13-11-20(12-14-23)15-22(25(29)30)18-35(32,33)24(16-19-7-3-1-4-8-19)28-26(31)34-17-21-9-5-2-6-10-21/h1-14,22,24H,15-18H2,(H,28,31)(H,29,30)(H,32,33)
InChIKeyYQFSYGCALZJLRR-UHFFFAOYSA-N
XLogP5.46
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.38
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 24828441
[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 18668669
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
2-[(4-bromophenyl)methyl]-3-[hydroxy-[1-[(2-oxo-2-phenylacetyl)amino]ethyl]phosphoryl]propanoic acid
CID 67153169
benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
CID 155541554
benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 139886115
butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 174817129
2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid
CID 11541403
tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate
CID 101443831
[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 10747418
(2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 102072707

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid (CID 70147295) is 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid is O=C(NC(Cc1ccccc1)P(=O)(O)CC(Cc1ccc(Br)cc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid?
The InChIKey is YQFSYGCALZJLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrNO6P/c27-23-13-11-20(12-14-23)15-22(25(29)30)18-35(32,33)24(16-19-7-3-1-4-8-19)28-26(31)34-17-21-9-5-2-6-10-21/h1-14,22,24H,15-18H2,(H,28,31)(H,29,30)(H,32,33).
What are the key properties of 2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid?
2-[(4-bromophenyl)methyl]-3-[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid has a molecular weight of 560.38 g/mol, XLogP of 5.46, 11 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-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid is sourced from PubChem (CID 70147295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).