[(1R)-1-[[(2S)-2-carboxy-3-phenylpropyl]-dihydroxyphosphaniumyl]-3-pyridin-3-ylpropyl]azanium

C18H25N2O4P+2 — CID 117072183

IUPAC[(1R)-1-[[(2S)-2-carboxy-3-phenylpropyl]-dihydroxyphosphaniumyl]-3-pyridin-3-ylpropyl]azanium
SMILES[NH3+][C@@H](CCc1cccnc1)[P+](O)(O)C[C@@H](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/h1-7,10,12,16-17,23-24H,8-9,11,13,19H2/p+2/t16-,17-/m1/s1
InChIKeyXKCASBNYICMXCT-IAGOWNOFSA-P
MW364.38 g/mol
LogP1.36
Rot. Bonds9

About [(1R)-1-[[(2S)-2-carboxy-3-phenylpropyl]-dihydroxyphosphaniumyl]-3-pyridin-3-ylpropyl]azanium

[(1R)-1-[[(2S)-2-carboxy-3-phenylpropyl]-dihydroxyphosphaniumyl]-3-pyridin-3-ylpropyl]azanium (PubChem CID 117072183) has the molecular formula C18H25N2O4P+2 and a molecular weight of 364.38 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-carboxy-3-phenylpropyl]-dihydroxyphosphaniumyl]-3-pyridin-3-ylpropyl]azanium.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-carboxy-3-phenylpropyl]-dihydroxyphosphaniumyl]-3-pyridin-3-ylpropyl]azanium
PubChem CID117072183
Molecular FormulaC18H25N2O4P+2
Molecular Weight364.38 g/mol
Exact Mass364.15
IUPAC Name[(1R)-1-[[(2S)-2-carboxy-3-phenylpropyl]-dihydroxyphosphaniumyl]-3-pyridin-3-ylpropyl]azanium
SMILES[NH3+][C@@H](CCc1cccnc1)[P+](O)(O)C[C@@H](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/h1-7,10,12,16-17,23-24H,8-9,11,13,19H2/p+2/t16-,17-/m1/s1
InChIKeyXKCASBNYICMXCT-IAGOWNOFSA-P
XLogP1.36
TPSA118.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Isbogrel
CID 5284442
8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic Acid
CID 9803080
3-Pyridinebutanoic acid
CID 114
3-(3-Pyridyl)alanine
CID 152953
(Z)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 6537201
4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylamino)-octanoic acid
CID 10432964
2-[[4-(Aminomethyl)phenyl]methyl]-3-[(1-amino-3-pyridin-3-ylpropyl)-hydroxyphosphoryl]propanoic acid
CID 101882336
2-(1-{2-Oxo-2-[(4-pyridinylmethyl)amino]ethyl}cyclohexyl)acetic acid
CID 2738272
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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-carboxy-3-phenylpropyl]-dihydroxyphosphaniumyl]-3-pyridin-3-ylpropyl]azanium?
The IUPAC name of [(1R)-1-[[(2S)-2-carboxy-3-phenylpropyl]-dihydroxyphosphaniumyl]-3-pyridin-3-ylpropyl]azanium (CID 117072183) is [(1R)-1-[[(2S)-2-carboxy-3-phenylpropyl]-dihydroxyphosphaniumyl]-3-pyridin-3-ylpropyl]azanium.
What is the SMILES notation for [(1R)-1-[[(2S)-2-carboxy-3-phenylpropyl]-dihydroxyphosphaniumyl]-3-pyridin-3-ylpropyl]azanium?
The canonical SMILES for [(1R)-1-[[(2S)-2-carboxy-3-phenylpropyl]-dihydroxyphosphaniumyl]-3-pyridin-3-ylpropyl]azanium is [NH3+][C@@H](CCc1cccnc1)[P+](O)(O)C[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-carboxy-3-phenylpropyl]-dihydroxyphosphaniumyl]-3-pyridin-3-ylpropyl]azanium?
The InChIKey is XKCASBNYICMXCT-IAGOWNOFSA-P. 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/h1-7,10,12,16-17,23-24H,8-9,11,13,19H2/p+2/t16-,17-/m1/s1.
What are the key properties of [(1R)-1-[[(2S)-2-carboxy-3-phenylpropyl]-dihydroxyphosphaniumyl]-3-pyridin-3-ylpropyl]azanium?
[(1R)-1-[[(2S)-2-carboxy-3-phenylpropyl]-dihydroxyphosphaniumyl]-3-pyridin-3-ylpropyl]azanium has a molecular weight of 364.38 g/mol, XLogP of 1.36, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-carboxy-3-phenylpropyl]-dihydroxyphosphaniumyl]-3-pyridin-3-ylpropyl]azanium is sourced from PubChem (CID 117072183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).