2-[[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid

C18H23N2O4P — CID 118720635

IUPAC2-[[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
SMILESNC(CCc1ccncc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H23N2O4P/c19-17(7-6-14-8-10-20-11-9-14)25(23,24)13-16(18(21)22)12-15-4-2-1-3-5-15/h1-5,8-11,16-17H,6-7,12-13,19H2,(H,21,22)(H,23,24)
InChIKeySXZZIOOVCGCZRP-UHFFFAOYSA-N
MW362.37 g/mol
LogP2.51
Rot. Bonds9

About 2-[[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid

2-[[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (PubChem CID 118720635) has the molecular formula C18H23N2O4P and a molecular weight of 362.37 g/mol. Its IUPAC name is 2-[[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
PubChem CID118720635
Molecular FormulaC18H23N2O4P
Molecular Weight362.37 g/mol
Exact Mass362.14
IUPAC Name2-[[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
SMILESNC(CCc1ccncc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H23N2O4P/c19-17(7-6-14-8-10-20-11-9-14)25(23,24)13-16(18(21)22)12-15-4-2-1-3-5-15/h1-5,8-11,16-17H,6-7,12-13,19H2,(H,21,22)(H,23,24)
InChIKeySXZZIOOVCGCZRP-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'}

Analyze 2-[[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (CID 118720635) is 2-[[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is NC(CCc1ccncc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The InChIKey is SXZZIOOVCGCZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O4P/c19-17(7-6-14-8-10-20-11-9-14)25(23,24)13-16(18(21)22)12-15-4-2-1-3-5-15/h1-5,8-11,16-17H,6-7,12-13,19H2,(H,21,22)(H,23,24).
What are the key properties of 2-[[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
2-[[(1-amino-3-pyridin-4-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-4-ylpropyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 118720635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).