3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;1-hydroxypyrrolidine-2,5-dione

C13H20NO9P — CID 174915164

IUPAC3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;1-hydroxypyrrolidine-2,5-dione
SMILESO=C(O)CCP(CCC(=O)O)CCC(=O)O.O=C1CCC(=O)N1O
InChIInChI=1S/C9H15O6P.C4H5NO3/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;6-3-1-2-4(7)5(3)8/h1-6H2,(H,10,11)(H,12,13)(H,14,15);8H,1-2H2
InChIKeyHDSFEGDAQCZNRF-UHFFFAOYSA-N
MW365.28 g/mol
LogP0.42
Rot. Bonds9

About 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;1-hydroxypyrrolidine-2,5-dione

3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;1-hydroxypyrrolidine-2,5-dione (PubChem CID 174915164) has the molecular formula C13H20NO9P and a molecular weight of 365.28 g/mol. Its IUPAC name is 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;1-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;1-hydroxypyrrolidine-2,5-dione
PubChem CID174915164
Molecular FormulaC13H20NO9P
Molecular Weight365.28 g/mol
Exact Mass365.09
IUPAC Name3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;1-hydroxypyrrolidine-2,5-dione
SMILESO=C(O)CCP(CCC(=O)O)CCC(=O)O.O=C1CCC(=O)N1O
InChIInChI=1S/C9H15O6P.C4H5NO3/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;6-3-1-2-4(7)5(3)8/h1-6H2,(H,10,11)(H,12,13)(H,14,15);8H,1-2H2
InChIKeyHDSFEGDAQCZNRF-UHFFFAOYSA-N
XLogP0.42
TPSA169.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;1-hydroxypyrrolidine-2,5-dione?
The IUPAC name of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;1-hydroxypyrrolidine-2,5-dione (CID 174915164) is 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;1-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;1-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;1-hydroxypyrrolidine-2,5-dione is O=C(O)CCP(CCC(=O)O)CCC(=O)O.O=C1CCC(=O)N1O.
What is the InChIKey of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;1-hydroxypyrrolidine-2,5-dione?
The InChIKey is HDSFEGDAQCZNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O6P.C4H5NO3/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;6-3-1-2-4(7)5(3)8/h1-6H2,(H,10,11)(H,12,13)(H,14,15);8H,1-2H2.
What are the key properties of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;1-hydroxypyrrolidine-2,5-dione?
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;1-hydroxypyrrolidine-2,5-dione has a molecular weight of 365.28 g/mol, XLogP of 0.42, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;1-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 174915164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).