3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid

C18H21O4P — CID 140995266

IUPAC3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid
SMILESCC(Cc1ccccc1)P(=O)(O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C18H21O4P/c1-14(12-15-8-4-2-5-9-15)23(21,22)13-17(18(19)20)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyIWYWYUSGOCKQBE-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.76
Rot. Bonds7

About 3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid

3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid (PubChem CID 140995266) has the molecular formula C18H21O4P and a molecular weight of 332.34 g/mol. Its IUPAC name is 3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid
PubChem CID140995266
Molecular FormulaC18H21O4P
Molecular Weight332.34 g/mol
Exact Mass332.12
IUPAC Name3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid
SMILESCC(Cc1ccccc1)P(=O)(O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C18H21O4P/c1-14(12-15-8-4-2-5-9-15)23(21,22)13-17(18(19)20)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyIWYWYUSGOCKQBE-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid?
The IUPAC name of 3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid (CID 140995266) is 3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid is CC(Cc1ccccc1)P(=O)(O)CC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid?
The InChIKey is IWYWYUSGOCKQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21O4P/c1-14(12-15-8-4-2-5-9-15)23(21,22)13-17(18(19)20)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid?
3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid has a molecular weight of 332.34 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid is sourced from PubChem (CID 140995266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).