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

C18H23N2O4P — CID 69302990

IUPAC2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid
SMILESNc1ccc(CC(CP(=O)(O)CCCc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C18H23N2O4P/c19-17-9-8-15(12-20-17)11-16(18(21)22)13-25(23,24)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,16H,4,7,10-11,13H2,(H2,19,20)(H,21,22)(H,23,24)
InChIKeyKBWWTKNOHVGJOY-UHFFFAOYSA-N
MW362.37 g/mol
LogP2.81
Rot. Bonds9

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

2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid (PubChem CID 69302990) has the molecular formula C18H23N2O4P and a molecular weight of 362.37 g/mol. Its IUPAC name is 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid
PubChem CID69302990
Molecular FormulaC18H23N2O4P
Molecular Weight362.37 g/mol
Exact Mass362.14
IUPAC Name2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid
SMILESNc1ccc(CC(CP(=O)(O)CCCc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C18H23N2O4P/c19-17-9-8-15(12-20-17)11-16(18(21)22)13-25(23,24)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,16H,4,7,10-11,13H2,(H2,19,20)(H,21,22)(H,23,24)
InChIKeyKBWWTKNOHVGJOY-UHFFFAOYSA-N
XLogP2.81
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 52.81
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(3-phenylpropyl)phosphoryl]propanoic acid?
The IUPAC name of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid (CID 69302990) is 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid.
What is the SMILES notation for 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid?
The canonical SMILES for 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid is Nc1ccc(CC(CP(=O)(O)CCCc2ccccc2)C(=O)O)cn1.
What is the InChIKey of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid?
The InChIKey is KBWWTKNOHVGJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O4P/c19-17-9-8-15(12-20-17)11-16(18(21)22)13-25(23,24)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,16H,4,7,10-11,13H2,(H2,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid?
2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid has a molecular weight of 362.37 g/mol, XLogP of 2.81, 9 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(3-phenylpropyl)phosphoryl]propanoic acid is sourced from PubChem (CID 69302990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).