3-[[2-[hydroxy(4-phenylbutyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid

C22H28NO6P — CID 14855950

IUPAC3-[[2-[hydroxy(4-phenylbutyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C(Cc1ccccc1)OP(=O)(O)CCCCc1ccccc1
InChIInChI=1S/C22H28NO6P/c24-21(25)14-15-23-22(26)20(17-19-12-5-2-6-13-19)29-30(27,28)16-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-13,20H,7-8,11,14-17H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyZFDIXRMRTODLFR-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.41
Rot. Bonds13

About 3-[[2-[hydroxy(4-phenylbutyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid

3-[[2-[hydroxy(4-phenylbutyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 14855950) has the molecular formula C22H28NO6P and a molecular weight of 433.44 g/mol. Its IUPAC name is 3-[[2-[hydroxy(4-phenylbutyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[hydroxy(4-phenylbutyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid
PubChem CID14855950
Molecular FormulaC22H28NO6P
Molecular Weight433.44 g/mol
Exact Mass433.17
IUPAC Name3-[[2-[hydroxy(4-phenylbutyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C(Cc1ccccc1)OP(=O)(O)CCCCc1ccccc1
InChIInChI=1S/C22H28NO6P/c24-21(25)14-15-23-22(26)20(17-19-12-5-2-6-13-19)29-30(27,28)16-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-13,20H,7-8,11,14-17H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyZFDIXRMRTODLFR-UHFFFAOYSA-N
XLogP3.41
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-{[2-({[1-(4-Carboxybutanoyl)amino]-2-phenylethyl}-hydroxyphosphinyl)oxy]acetyl}-2-phenylethylamine
CID 447154
2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid
CID 14630782
(2S,4S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-benzylpyrrolidine-2-carboxylic acid
CID 14630745
(2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 14630805
(3-Phenyl-propyl)-phosphonic acid (R)-1-((1S,2R,3S)-1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-butyl ester ethyl ester
CID 44364013
[(2S)-1-[[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 44364025
(2R,3S)-4-Cyclohexyl-2-hydroxy-3-{(S)-2-[hydroxy-(3-phenyl-propyl)-phosphinoyloxy]-hexanoylamino}-butyric acid isopropyl ester
CID 44364143
3-[2-(Hydroxy-phenethyl-phosphinoyloxy)-3-phenyl-propionylamino]-propionic acid
CID 14855943
3-{2-[(Benzyloxycarbonylamino-methyl)-hydroxy-phosphinoyloxy]-3-phenyl-propionylamino}-propionic acid
CID 44364970
Potassium;3-[[2-benzyl-3-[hydroxy(2-phenylethoxy)phosphoryl]propanoyl]amino]propanoic acid;chloride
CID 44387606
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-phenylpropanoic acid
CID 54004466
3-(3-Biphenyl-4-yl-2-phosphonomethoxy-propionylamino)-propionic acid
CID 44367008

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[hydroxy(4-phenylbutyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[hydroxy(4-phenylbutyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid (CID 14855950) is 3-[[2-[hydroxy(4-phenylbutyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[hydroxy(4-phenylbutyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[hydroxy(4-phenylbutyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid is O=C(O)CCNC(=O)C(Cc1ccccc1)OP(=O)(O)CCCCc1ccccc1.
What is the InChIKey of 3-[[2-[hydroxy(4-phenylbutyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is ZFDIXRMRTODLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NO6P/c24-21(25)14-15-23-22(26)20(17-19-12-5-2-6-13-19)29-30(27,28)16-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-13,20H,7-8,11,14-17H2,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 3-[[2-[hydroxy(4-phenylbutyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid?
3-[[2-[hydroxy(4-phenylbutyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 433.44 g/mol, XLogP of 3.41, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[hydroxy(4-phenylbutyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 14855950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).