3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid

C25H27N2O6P — CID 70053612

IUPAC3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)N(CP(=O)(O)O)c1ccccc1
InChIInChI=1S/C25H27N2O6P/c28-24(29)15-16-26-25(30)23(27(18-34(31,32)33)22-9-5-2-6-10-22)17-19-11-13-21(14-12-19)20-7-3-1-4-8-20/h1-14,23H,15-18H2,(H,26,30)(H,28,29)(H2,31,32,33)
InChIKeyPIAWEYVWFIAUCN-UHFFFAOYSA-N
MW482.47 g/mol
LogP3.50
Rot. Bonds11

About 3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid

3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid (PubChem CID 70053612) has the molecular formula C25H27N2O6P and a molecular weight of 482.47 g/mol. Its IUPAC name is 3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid
PubChem CID70053612
Molecular FormulaC25H27N2O6P
Molecular Weight482.47 g/mol
Exact Mass482.16
IUPAC Name3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)N(CP(=O)(O)O)c1ccccc1
InChIInChI=1S/C25H27N2O6P/c28-24(29)15-16-26-25(30)23(27(18-34(31,32)33)22-9-5-2-6-10-22)17-19-11-13-21(14-12-19)20-7-3-1-4-8-20/h1-14,23H,15-18H2,(H,26,30)(H,28,29)(H2,31,32,33)
InChIKeyPIAWEYVWFIAUCN-UHFFFAOYSA-N
XLogP3.50
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70053893
3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70051825
3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid
CID 173256295
3-[[3-(4-phenylphenyl)-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]propanoic acid
CID 19094339
3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 173057185
[2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid
CID 70053133
5-(4-phenylphenyl)-4-(phosphonomethylamino)pentanoic acid
CID 19427743
4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
CID 129195923
3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid
CID 70412639
3-[[(2S)-2-(N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]anilino)propanoyl]amino]propanoic acid
CID 54523844
3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 10371964
[[(2S)-1-[(2-aminoacetyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]phosphonic acid
CID 70061374

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid (CID 70053612) is 3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid is O=C(O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)N(CP(=O)(O)O)c1ccccc1.
What is the InChIKey of 3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid?
The InChIKey is PIAWEYVWFIAUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2O6P/c28-24(29)15-16-26-25(30)23(27(18-34(31,32)33)22-9-5-2-6-10-22)17-19-11-13-21(14-12-19)20-7-3-1-4-8-20/h1-14,23H,15-18H2,(H,26,30)(H,28,29)(H2,31,32,33).
What are the key properties of 3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid?
3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid has a molecular weight of 482.47 g/mol, XLogP of 3.50, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 70053612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).