2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-phenylphenyl)methyl]phosphoryl]propanoic acid

C22H23N2O4P — CID 68804366

IUPAC2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-phenylphenyl)methyl]phosphoryl]propanoic acid
SMILESNc1ccc(CC(CP(=O)(O)Cc2ccc(-c3ccccc3)cc2)C(=O)O)cn1
InChIInChI=1S/C22H23N2O4P/c23-21-11-8-17(13-24-21)12-20(22(25)26)15-29(27,28)14-16-6-9-19(10-7-16)18-4-2-1-3-5-18/h1-11,13,20H,12,14-15H2,(H2,23,24)(H,25,26)(H,27,28)
InChIKeyBWFCAIJAXCUQSW-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.04
Rot. Bonds8

About 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-phenylphenyl)methyl]phosphoryl]propanoic acid

2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-phenylphenyl)methyl]phosphoryl]propanoic acid (PubChem CID 68804366) has the molecular formula C22H23N2O4P and a molecular weight of 410.41 g/mol. Its IUPAC name is 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-phenylphenyl)methyl]phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-phenylphenyl)methyl]phosphoryl]propanoic acid
PubChem CID68804366
Molecular FormulaC22H23N2O4P
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-phenylphenyl)methyl]phosphoryl]propanoic acid
SMILESNc1ccc(CC(CP(=O)(O)Cc2ccc(-c3ccccc3)cc2)C(=O)O)cn1
InChIInChI=1S/C22H23N2O4P/c23-21-11-8-17(13-24-21)12-20(22(25)26)15-29(27,28)14-16-6-9-19(10-7-16)18-4-2-1-3-5-18/h1-11,13,20H,12,14-15H2,(H2,23,24)(H,25,26)(H,27,28)
InChIKeyBWFCAIJAXCUQSW-UHFFFAOYSA-N
XLogP4.04
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-phenylphenyl)methyl]phosphoryl]propanoic acid?
The IUPAC name of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-phenylphenyl)methyl]phosphoryl]propanoic acid (CID 68804366) is 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-phenylphenyl)methyl]phosphoryl]propanoic acid.
What is the SMILES notation for 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-phenylphenyl)methyl]phosphoryl]propanoic acid?
The canonical SMILES for 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-phenylphenyl)methyl]phosphoryl]propanoic acid is Nc1ccc(CC(CP(=O)(O)Cc2ccc(-c3ccccc3)cc2)C(=O)O)cn1.
What is the InChIKey of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-phenylphenyl)methyl]phosphoryl]propanoic acid?
The InChIKey is BWFCAIJAXCUQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O4P/c23-21-11-8-17(13-24-21)12-20(22(25)26)15-29(27,28)14-16-6-9-19(10-7-16)18-4-2-1-3-5-18/h1-11,13,20H,12,14-15H2,(H2,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-phenylphenyl)methyl]phosphoryl]propanoic acid?
2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-phenylphenyl)methyl]phosphoryl]propanoic acid has a molecular weight of 410.41 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-phenylphenyl)methyl]phosphoryl]propanoic acid is sourced from PubChem (CID 68804366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).