4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid

C28H32NO5P — CID 129195923

IUPAC4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)CCc1ccccc1
InChIInChI=1S/C28H32NO5P/c30-27(31)12-7-18-29-28(32)26(21-35(33,34)19-17-22-8-3-1-4-9-22)20-23-13-15-25(16-14-23)24-10-5-2-6-11-24/h1-6,8-11,13-16,26H,7,12,17-21H2,(H,29,32)(H,30,31)(H,33,34)
InChIKeyRPZPTIBYRVZLIA-UHFFFAOYSA-N
MW493.54 g/mol
LogP5.01
Rot. Bonds13

About 4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid

4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid (PubChem CID 129195923) has the molecular formula C28H32NO5P and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
PubChem CID129195923
Molecular FormulaC28H32NO5P
Molecular Weight493.54 g/mol
Exact Mass493.20
IUPAC Name4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)CCc1ccccc1
InChIInChI=1S/C28H32NO5P/c30-27(31)12-7-18-29-28(32)26(21-35(33,34)19-17-22-8-3-1-4-9-22)20-23-13-15-25(16-14-23)24-10-5-2-6-11-24/h1-6,8-11,13-16,26H,7,12,17-21H2,(H,29,32)(H,30,31)(H,33,34)
InChIKeyRPZPTIBYRVZLIA-UHFFFAOYSA-N
XLogP5.01
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid
CID 135369937
(2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 166751515
[(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid
CID 137409338
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550
2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 90197101
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
3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 173057185
3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid
CID 46213969
4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid
CID 89041039
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid (CID 129195923) is 4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid is O=C(O)CCCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)CCc1ccccc1.
What is the InChIKey of 4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid?
The InChIKey is RPZPTIBYRVZLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32NO5P/c30-27(31)12-7-18-29-28(32)26(21-35(33,34)19-17-22-8-3-1-4-9-22)20-23-13-15-25(16-14-23)24-10-5-2-6-11-24/h1-6,8-11,13-16,26H,7,12,17-21H2,(H,29,32)(H,30,31)(H,33,34).
What are the key properties of 4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid?
4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid has a molecular weight of 493.54 g/mol, XLogP of 5.01, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid is sourced from PubChem (CID 129195923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).