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

C20H24NO6P — CID 14855943

IUPAC3-[[2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C(Cc1ccccc1)OP(=O)(O)CCc1ccccc1
InChIInChI=1S/C20H24NO6P/c22-19(23)11-13-21-20(24)18(15-17-9-5-2-6-10-17)27-28(25,26)14-12-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,21,24)(H,22,23)(H,25,26)
InChIKeyRDOUPIADSAQBRY-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.63
Rot. Bonds11

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

3-[[2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 14855943) has the molecular formula C20H24NO6P and a molecular weight of 405.39 g/mol. Its IUPAC name is 3-[[2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid
PubChem CID14855943
Molecular FormulaC20H24NO6P
Molecular Weight405.39 g/mol
Exact Mass405.13
IUPAC Name3-[[2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C(Cc1ccccc1)OP(=O)(O)CCc1ccccc1
InChIInChI=1S/C20H24NO6P/c22-19(23)11-13-21-20(24)18(15-17-9-5-2-6-10-17)27-28(25,26)14-12-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,21,24)(H,22,23)(H,25,26)
InChIKeyRDOUPIADSAQBRY-UHFFFAOYSA-N
XLogP2.63
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.63
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

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-(4-phenyl-butyl)-phosphinoyloxy]-3-phenyl-propionylamino}-propionic acid
CID 14855950
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(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid (CID 14855943) is 3-[[2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid is O=C(O)CCNC(=O)C(Cc1ccccc1)OP(=O)(O)CCc1ccccc1.
What is the InChIKey of 3-[[2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is RDOUPIADSAQBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO6P/c22-19(23)11-13-21-20(24)18(15-17-9-5-2-6-10-17)27-28(25,26)14-12-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 3-[[2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid?
3-[[2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 405.39 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[hydroxy(2-phenylethyl)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 14855943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).