2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid

C18H21O4P — CID 90197101

IUPAC2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
SMILESCCP(=O)(O)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H21O4P/c1-2-23(21,22)13-17(18(19)20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyZACROIAPTKKNEF-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.89
Rot. Bonds7

About 2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid

2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid (PubChem CID 90197101) has the molecular formula C18H21O4P and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
PubChem CID90197101
Molecular FormulaC18H21O4P
Molecular Weight332.34 g/mol
Exact Mass332.12
IUPAC Name2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
SMILESCCP(=O)(O)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H21O4P/c1-2-23(21,22)13-17(18(19)20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyZACROIAPTKKNEF-UHFFFAOYSA-N
XLogP3.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[hydroxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 10719553
(2R)-2-(aminomethyl)-3-(4-phenylphenyl)propanoic acid
CID 29061371
(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
(2R)-4-phenyl-2-[(4-phenylphenyl)methyl]pentanoic acid
CID 142061345
2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid
CID 18472786
4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
CID 129195923
(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 122406305
(2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate
CID 176862423
[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 18668669
(2R)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061370
(2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061373

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid (CID 90197101) is 2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid is CCP(=O)(O)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is ZACROIAPTKKNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21O4P/c1-2-23(21,22)13-17(18(19)20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid?
2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 332.34 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 90197101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).