3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid

C19H23AsNO6P — CID 173256295

IUPAC3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[AsH]CP(=O)(O)O
InChIInChI=1S/C19H23AsNO6P/c22-18(23)10-11-21-19(24)17(20-13-28(25,26)27)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17,20H,10-13H2,(H,21,24)(H,22,23)(H2,25,26,27)/t17-/m0/s1
InChIKeyRRHUKIVLUXYEGU-KRWDZBQOSA-N
MW467.29 g/mol
LogP1.85
Rot. Bonds10

About 3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid

3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid (PubChem CID 173256295) has the molecular formula C19H23AsNO6P and a molecular weight of 467.29 g/mol. Its IUPAC name is 3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid
PubChem CID173256295
Molecular FormulaC19H23AsNO6P
Molecular Weight467.29 g/mol
Exact Mass467.05
IUPAC Name3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[AsH]CP(=O)(O)O
InChIInChI=1S/C19H23AsNO6P/c22-18(23)10-11-21-19(24)17(20-13-28(25,26)27)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17,20H,10-13H2,(H,21,24)(H,22,23)(H2,25,26,27)/t17-/m0/s1
InChIKeyRRHUKIVLUXYEGU-KRWDZBQOSA-N
XLogP1.85
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid
CID 70053612
3-[[3-(4-phenylphenyl)-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]propanoic acid
CID 19094339
3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70051825
3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70053893
5-(4-phenylphenyl)-4-(phosphonomethylamino)pentanoic acid
CID 19427743
3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 173057185
4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
CID 129195923
3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 10371964
3-[[(2R)-2-benzyl-3-methylbutanoyl]amino]propanoic acid
CID 124682272
3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 10100895
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid
CID 85049753

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid (CID 173256295) is 3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[AsH]CP(=O)(O)O.
What is the InChIKey of 3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid?
The InChIKey is RRHUKIVLUXYEGU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23AsNO6P/c22-18(23)10-11-21-19(24)17(20-13-28(25,26)27)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17,20H,10-13H2,(H,21,24)(H,22,23)(H2,25,26,27)/t17-/m0/s1.
What are the key properties of 3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid?
3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid has a molecular weight of 467.29 g/mol, XLogP of 1.85, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 173256295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).