2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid

C13H18NO6P — CID 19357727

IUPAC2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid
SMILESCCC(C(CCC(=O)O)C(=O)O)P(=O)(O)c1cccnc1
InChIInChI=1S/C13H18NO6P/c1-2-11(10(13(17)18)5-6-12(15)16)21(19,20)9-4-3-7-14-8-9/h3-4,7-8,10-11H,2,5-6H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyHJORJASCMBBEEA-UHFFFAOYSA-N
MW315.26 g/mol
LogP1.32
Rot. Bonds8

About 2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid

2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid (PubChem CID 19357727) has the molecular formula C13H18NO6P and a molecular weight of 315.26 g/mol. Its IUPAC name is 2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid.

Molecular Properties

Compound Name2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid
PubChem CID19357727
Molecular FormulaC13H18NO6P
Molecular Weight315.26 g/mol
Exact Mass315.09
IUPAC Name2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid
SMILESCCC(C(CCC(=O)O)C(=O)O)P(=O)(O)c1cccnc1
InChIInChI=1S/C13H18NO6P/c1-2-11(10(13(17)18)5-6-12(15)16)21(19,20)9-4-3-7-14-8-9/h3-4,7-8,10-11H,2,5-6H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyHJORJASCMBBEEA-UHFFFAOYSA-N
XLogP1.32
TPSA124.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid
CID 19357792
2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid
CID 19357725
2-[[hydroxy(pyridin-3-ylmethyl)phosphoryl]amino]pentanedioic acid
CID 18403144
2-[1-[hydroxy(1-phenylethyl)phosphoryl]ethyl]pentanedioic acid
CID 19357738
2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid
CID 70267801
4-hydroxy-5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 115122746
2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid
CID 19357811
2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid
CID 22460489
2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid
CID 19357710
2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid
CID 115186030
4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 62213274
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902

Frequently Asked Questions

What is the IUPAC name of 2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid?
The IUPAC name of 2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid (CID 19357727) is 2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid.
What is the SMILES notation for 2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid?
The canonical SMILES for 2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid is CCC(C(CCC(=O)O)C(=O)O)P(=O)(O)c1cccnc1.
What is the InChIKey of 2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid?
The InChIKey is HJORJASCMBBEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO6P/c1-2-11(10(13(17)18)5-6-12(15)16)21(19,20)9-4-3-7-14-8-9/h3-4,7-8,10-11H,2,5-6H2,1H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid?
2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid has a molecular weight of 315.26 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid is sourced from PubChem (CID 19357727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).