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

C19H26N3O4P — CID 127044996

IUPAC2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]propanoic acid
SMILESNCc1cccc(CC(CP(=O)(O)C(N)CCc2cccnc2)C(=O)O)c1
InChIInChI=1S/C19H26N3O4P/c20-11-16-4-1-3-15(9-16)10-17(19(23)24)13-27(25,26)18(21)7-6-14-5-2-8-22-12-14/h1-5,8-9,12,17-18H,6-7,10-11,13,20-21H2,(H,23,24)(H,25,26)
InChIKeyILPPMAMWVKWZLK-UHFFFAOYSA-N
MW391.41 g/mol
LogP1.97
Rot. Bonds10

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

2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]propanoic acid (PubChem CID 127044996) 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-3-ylpropyl)-hydroxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]propanoic acid
PubChem CID127044996
Molecular FormulaC19H26N3O4P
Molecular Weight391.41 g/mol
Exact Mass391.17
IUPAC Name2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]propanoic acid
SMILESNCc1cccc(CC(CP(=O)(O)C(N)CCc2cccnc2)C(=O)O)c1
InChIInChI=1S/C19H26N3O4P/c20-11-16-4-1-3-15(9-16)10-17(19(23)24)13-27(25,26)18(21)7-6-14-5-2-8-22-12-14/h1-5,8-9,12,17-18H,6-7,10-11,13,20-21H2,(H,23,24)(H,25,26)
InChIKeyILPPMAMWVKWZLK-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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Related Compounds

Isbogrel
CID 5284442
(Z)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 6537201
2-[[4-(Aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]propanoic acid
CID 101882336
4-{[(Pyridin-4-ylmethyl)amino]methyl}cyclohexanecarboxylic acid
CID 5210552
3-[3-(2-Benzoylamino-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10500482
3-{3-Pyridin-3-ylmethyl-5-[2-(pyrrolidine-1-sulfonylamino)-ethyl]-phenyl}-propionic acid
CID 10502084
3-{3-[2-(2,2-Dimethyl-propane-1-sulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10669723
3-[3-(2-Cyclohexanesulfonylamino-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10765092
3-{3-[2-(Sulfo-[dimethylamine]-amino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10810477
3-{3-[2-(Propane-1-sulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10834261
3-{3-[2-(Piperidine-1-sulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 11796949
3-[4-(Pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
CID 12882186

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]propanoic acid?
The IUPAC name of 2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]propanoic acid (CID 127044996) is 2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]propanoic acid.
What is the SMILES notation for 2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]propanoic acid?
The canonical SMILES for 2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]propanoic acid is NCc1cccc(CC(CP(=O)(O)C(N)CCc2cccnc2)C(=O)O)c1.
What is the InChIKey of 2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]propanoic acid?
The InChIKey is ILPPMAMWVKWZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N3O4P/c20-11-16-4-1-3-15(9-16)10-17(19(23)24)13-27(25,26)18(21)7-6-14-5-2-8-22-12-14/h1-5,8-9,12,17-18H,6-7,10-11,13,20-21H2,(H,23,24)(H,25,26).
What are the key properties of 2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]propanoic acid?
2-[[3-(aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-3-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-3-ylpropyl)-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 127044996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).