2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]propanoic acid

C19H26N3O4P — CID 118720639

IUPAC2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]propanoic acid
SMILESNCc1cccc(CC(CP(=O)(O)C(N)CCc2ccncc2)C(=O)O)c1
InChIInChI=1S/C19H26N3O4P/c20-12-16-3-1-2-15(10-16)11-17(19(23)24)13-27(25,26)18(21)5-4-14-6-8-22-9-7-14/h1-3,6-10,17-18H,4-5,11-13,20-21H2,(H,23,24)(H,25,26)
InChIKeySPWZHTZULDVIAT-UHFFFAOYSA-N
MW391.41 g/mol
LogP1.97
Rot. Bonds10

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

2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]propanoic acid (PubChem CID 118720639) has the molecular formula C19H26N3O4P and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]propanoic acid
PubChem CID118720639
Molecular FormulaC19H26N3O4P
Molecular Weight391.41 g/mol
Exact Mass391.17
IUPAC Name2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]propanoic acid
SMILESNCc1cccc(CC(CP(=O)(O)C(N)CCc2ccncc2)C(=O)O)c1
InChIInChI=1S/C19H26N3O4P/c20-12-16-3-1-2-15(10-16)11-17(19(23)24)13-27(25,26)18(21)5-4-14-6-8-22-9-7-14/h1-3,6-10,17-18H,4-5,11-13,20-21H2,(H,23,24)(H,25,26)
InChIKeySPWZHTZULDVIAT-UHFFFAOYSA-N
XLogP1.97
TPSA139.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]propanoic acid?
The IUPAC name of 2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]propanoic acid (CID 118720639) is 2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]propanoic acid.
What is the SMILES notation for 2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]propanoic acid?
The canonical SMILES for 2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]propanoic acid is NCc1cccc(CC(CP(=O)(O)C(N)CCc2ccncc2)C(=O)O)c1.
What is the InChIKey of 2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]propanoic acid?
The InChIKey is SPWZHTZULDVIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N3O4P/c20-12-16-3-1-2-15(10-16)11-17(19(23)24)13-27(25,26)18(21)5-4-14-6-8-22-9-7-14/h1-3,6-10,17-18H,4-5,11-13,20-21H2,(H,23,24)(H,25,26).
What are the key properties of 2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]propanoic acid?
2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]propanoic acid has a molecular weight of 391.41 g/mol, XLogP of 1.97, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-4-ylpropyl)-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 118720639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).