3-[2-carboxyethyl(hydroxy)phosphoryl]propanoic acid

C6H11O6P — CID 4000977

IUPAC3-[2-carboxyethyl(hydroxy)phosphoryl]propanoic acid
SMILESO=C(O)CCP(=O)(O)CCC(=O)O
InChIInChI=1S/C6H11O6P/c7-5(8)1-3-13(11,12)4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyITQUHRIAAWABIX-UHFFFAOYSA-N
MW210.12 g/mol
LogP0.21
Rot. Bonds6

About 3-[2-carboxyethyl(hydroxy)phosphoryl]propanoic acid

3-[2-carboxyethyl(hydroxy)phosphoryl]propanoic acid (PubChem CID 4000977) has the molecular formula C6H11O6P and a molecular weight of 210.12 g/mol. Its IUPAC name is 3-[2-carboxyethyl(hydroxy)phosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl(hydroxy)phosphoryl]propanoic acid
PubChem CID4000977
Molecular FormulaC6H11O6P
Molecular Weight210.12 g/mol
Exact Mass210.03
IUPAC Name3-[2-carboxyethyl(hydroxy)phosphoryl]propanoic acid
SMILESO=C(O)CCP(=O)(O)CCC(=O)O
InChIInChI=1S/C6H11O6P/c7-5(8)1-3-13(11,12)4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyITQUHRIAAWABIX-UHFFFAOYSA-N
XLogP0.21
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.12
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl(hydroxy)phosphoryl]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl(hydroxy)phosphoryl]propanoic acid (CID 4000977) is 3-[2-carboxyethyl(hydroxy)phosphoryl]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl(hydroxy)phosphoryl]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl(hydroxy)phosphoryl]propanoic acid is O=C(O)CCP(=O)(O)CCC(=O)O.
What is the InChIKey of 3-[2-carboxyethyl(hydroxy)phosphoryl]propanoic acid?
The InChIKey is ITQUHRIAAWABIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O6P/c7-5(8)1-3-13(11,12)4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 3-[2-carboxyethyl(hydroxy)phosphoryl]propanoic acid?
3-[2-carboxyethyl(hydroxy)phosphoryl]propanoic acid has a molecular weight of 210.12 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl(hydroxy)phosphoryl]propanoic acid is sourced from PubChem (CID 4000977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).