2-[[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid

C18H23N2O4P — CID 118720634

IUPAC2-[[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
SMILESNC(CCc1cccnc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H23N2O4P/c19-17(9-8-15-7-4-10-20-12-15)25(23,24)13-16(18(21)22)11-14-5-2-1-3-6-14/h1-7,10,12,16-17H,8-9,11,13,19H2,(H,21,22)(H,23,24)
InChIKeyLWRKOPLMYMXZKW-UHFFFAOYSA-N
MW362.37 g/mol
LogP2.51
Rot. Bonds9

About 2-[[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid

2-[[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (PubChem CID 118720634) has the molecular formula C18H23N2O4P and a molecular weight of 362.37 g/mol. Its IUPAC name is 2-[[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
PubChem CID118720634
Molecular FormulaC18H23N2O4P
Molecular Weight362.37 g/mol
Exact Mass362.14
IUPAC Name2-[[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
SMILESNC(CCc1cccnc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H23N2O4P/c19-17(9-8-15-7-4-10-20-12-15)25(23,24)13-16(18(21)22)11-14-5-2-1-3-6-14/h1-7,10,12,16-17H,8-9,11,13,19H2,(H,21,22)(H,23,24)
InChIKeyLWRKOPLMYMXZKW-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
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-[[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (CID 118720634) is 2-[[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is NC(CCc1cccnc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The InChIKey is LWRKOPLMYMXZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O4P/c19-17(9-8-15-7-4-10-20-12-15)25(23,24)13-16(18(21)22)11-14-5-2-1-3-6-14/h1-7,10,12,16-17H,8-9,11,13,19H2,(H,21,22)(H,23,24).
What are the key properties of 2-[[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
2-[[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid has a molecular weight of 362.37 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 118720634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).