2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid

C12H16NO7P — CID 19955315

IUPAC2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid
SMILESCC(CC(C(=O)O)C(C(=O)O)P(=O)(O)O)c1ccccn1
InChIInChI=1S/C12H16NO7P/c1-7(9-4-2-3-5-13-9)6-8(11(14)15)10(12(16)17)21(18,19)20/h2-5,7-8,10H,6H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)
InChIKeyTZYLZTPNIAWDRO-UHFFFAOYSA-N
MW317.23 g/mol
LogP0.91
Rot. Bonds7

About 2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid

2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid (PubChem CID 19955315) has the molecular formula C12H16NO7P and a molecular weight of 317.23 g/mol. Its IUPAC name is 2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid.

Molecular Properties

Compound Name2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid
PubChem CID19955315
Molecular FormulaC12H16NO7P
Molecular Weight317.23 g/mol
Exact Mass317.07
IUPAC Name2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid
SMILESCC(CC(C(=O)O)C(C(=O)O)P(=O)(O)O)c1ccccn1
InChIInChI=1S/C12H16NO7P/c1-7(9-4-2-3-5-13-9)6-8(11(14)15)10(12(16)17)21(18,19)20/h2-5,7-8,10H,6H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)
InChIKeyTZYLZTPNIAWDRO-UHFFFAOYSA-N
XLogP0.91
TPSA145.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 50.91
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

(3S)-3-pyridin-2-ylbutanoic acid;sulfane
CID 167654157
4-hydroxy-2-pyridin-2-ylpentanoic acid
CID 24976010
2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid
CID 116913130
(4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid
CID 19975357
2-(1-diphenylphosphorylethyl)pyridine
CID 15841923
[phosphono(pyridin-2-yl)methyl]azanium chloride
CID 10727876
2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid
CID 19357725
3-methyl-2-[[(1R)-1-pyridin-2-ylethyl]amino]butanoic acid
CID 103258388
2-(aminomethyl)-4-pyridin-2-ylpentan-1-ol
CID 83929964
2-[methyl-[(1R)-1-pyridin-2-ylethyl]amino]acetic acid
CID 95935067
2-[tert-butyl(1-pyridin-2-ylethyl)amino]acetic acid
CID 79268256
2-pyridin-2-ylpropan-1-amine
CID 21481533

Frequently Asked Questions

What is the IUPAC name of 2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid?
The IUPAC name of 2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid (CID 19955315) is 2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid.
What is the SMILES notation for 2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid?
The canonical SMILES for 2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid is CC(CC(C(=O)O)C(C(=O)O)P(=O)(O)O)c1ccccn1.
What is the InChIKey of 2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid?
The InChIKey is TZYLZTPNIAWDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO7P/c1-7(9-4-2-3-5-13-9)6-8(11(14)15)10(12(16)17)21(18,19)20/h2-5,7-8,10H,6H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20).
What are the key properties of 2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid?
2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid has a molecular weight of 317.23 g/mol, XLogP of 0.91, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid is sourced from PubChem (CID 19955315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).