(2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate

C9H10NO6P-2 — CID 40520293

IUPAC(2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate
SMILES[NH3+][C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-]
InChIInChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m1/s1
InChIKeyDCWXELXMIBXGTH-MRVPVSSYSA-L
MW259.15 g/mol
LogP-3.20
Rot. Bonds5

About (2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate

(2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate (PubChem CID 40520293) has the molecular formula C9H10NO6P-2 and a molecular weight of 259.15 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate
PubChem CID40520293
Molecular FormulaC9H10NO6P-2
Molecular Weight259.15 g/mol
Exact Mass259.03
IUPAC Name(2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate
SMILES[NH3+][C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-]
InChIInChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m1/s1
InChIKeyDCWXELXMIBXGTH-MRVPVSSYSA-L
XLogP-3.20
TPSA140.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 5-3.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate
CID 7085768
2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate
CID 58185738
(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate
CID 59658366
(2R)-3-(4-aminophenyl)-2-azaniumylpropanoate
CID 7135682
(2R)-2-azaniumyl-3-(4-iodophenyl)propanoate
CID 7047041
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
(2R)-2-azaniumyl-3-(4-chlorophenyl)propanoate
CID 6918890
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate
CID 58271791
[4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate
CID 59010907
2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate
CID 58185740
(2S)-2-azaniumyl-3-thiophen-3-ylpropanoate
CID 6946679

Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate?
The IUPAC name of (2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate (CID 40520293) is (2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate is [NH3+][C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate?
The InChIKey is DCWXELXMIBXGTH-MRVPVSSYSA-L. The full InChI is InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m1/s1.
What are the key properties of (2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate?
(2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate has a molecular weight of 259.15 g/mol, XLogP of -3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate is sourced from PubChem (CID 40520293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).