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

C17H21N2O4P — CID 68804309

IUPAC2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]propanoic acid
SMILESCc1ccc(CP(=O)(O)CC(Cc2ccc(N)nc2)C(=O)O)cc1
InChIInChI=1S/C17H21N2O4P/c1-12-2-4-13(5-3-12)10-24(22,23)11-15(17(20)21)8-14-6-7-16(18)19-9-14/h2-7,9,15H,8,10-11H2,1H3,(H2,18,19)(H,20,21)(H,22,23)
InChIKeyTUZYYPSHPFOUCJ-UHFFFAOYSA-N
MW348.34 g/mol
LogP2.69
Rot. Bonds7

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

2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]propanoic acid (PubChem CID 68804309) has the molecular formula C17H21N2O4P and a molecular weight of 348.34 g/mol. Its IUPAC name is 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]propanoic acid
PubChem CID68804309
Molecular FormulaC17H21N2O4P
Molecular Weight348.34 g/mol
Exact Mass348.12
IUPAC Name2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]propanoic acid
SMILESCc1ccc(CP(=O)(O)CC(Cc2ccc(N)nc2)C(=O)O)cc1
InChIInChI=1S/C17H21N2O4P/c1-12-2-4-13(5-3-12)10-24(22,23)11-15(17(20)21)8-14-6-7-16(18)19-9-14/h2-7,9,15H,8,10-11H2,1H3,(H2,18,19)(H,20,21)(H,22,23)
InChIKeyTUZYYPSHPFOUCJ-UHFFFAOYSA-N
XLogP2.69
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.69
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-methylphenyl)methyl]phosphoryl]propanoic acid?
The IUPAC name of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]propanoic acid (CID 68804309) is 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]propanoic acid.
What is the SMILES notation for 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]propanoic acid?
The canonical SMILES for 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]propanoic acid is Cc1ccc(CP(=O)(O)CC(Cc2ccc(N)nc2)C(=O)O)cc1.
What is the InChIKey of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]propanoic acid?
The InChIKey is TUZYYPSHPFOUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O4P/c1-12-2-4-13(5-3-12)10-24(22,23)11-15(17(20)21)8-14-6-7-16(18)19-9-14/h2-7,9,15H,8,10-11H2,1H3,(H2,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]propanoic acid?
2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]propanoic acid has a molecular weight of 348.34 g/mol, XLogP of 2.69, 7 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-methylphenyl)methyl]phosphoryl]propanoic acid is sourced from PubChem (CID 68804309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).