2-(2-hydroxyethyl)-3-phosphonobutanedioic acid

C6H11O8P — CID 21478307

IUPAC2-(2-hydroxyethyl)-3-phosphonobutanedioic acid
SMILESO=C(O)C(CCO)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H11O8P/c7-2-1-3(5(8)9)4(6(10)11)15(12,13)14/h3-4,7H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14)
InChIKeyKUVVCUZXOGAMDC-UHFFFAOYSA-N
MW242.12 g/mol
LogP-1.30
Rot. Bonds6

About 2-(2-hydroxyethyl)-3-phosphonobutanedioic acid

2-(2-hydroxyethyl)-3-phosphonobutanedioic acid (PubChem CID 21478307) has the molecular formula C6H11O8P and a molecular weight of 242.12 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-3-phosphonobutanedioic acid.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-3-phosphonobutanedioic acid
PubChem CID21478307
Molecular FormulaC6H11O8P
Molecular Weight242.12 g/mol
Exact Mass242.02
IUPAC Name2-(2-hydroxyethyl)-3-phosphonobutanedioic acid
SMILESO=C(O)C(CCO)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H11O8P/c7-2-1-3(5(8)9)4(6(10)11)15(12,13)14/h3-4,7H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14)
InChIKeyKUVVCUZXOGAMDC-UHFFFAOYSA-N
XLogP-1.30
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 5-1.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(methylsulfanylmethyl)-3-phosphonobutanedioic acid
CID 21478387
2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid
CID 57041307
2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid
CID 19955313
2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid
CID 21478294
2-phosphono-3-(5-pyrrolidin-1-ylpentyl)butanedioic acid
CID 19955333
trisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride
CID 173326188
2-[2-(1H-imidazol-2-yl)ethyl]-3-phosphonobutanedioic acid
CID 19955355
2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid
CID 19955315
tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride
CID 173319890
(1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium
CID 87407332
2-(phosphonomethylamino)butanoic acid;yttrium
CID 58862506
(2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane
CID 164952984

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-3-phosphonobutanedioic acid?
The IUPAC name of 2-(2-hydroxyethyl)-3-phosphonobutanedioic acid (CID 21478307) is 2-(2-hydroxyethyl)-3-phosphonobutanedioic acid.
What is the SMILES notation for 2-(2-hydroxyethyl)-3-phosphonobutanedioic acid?
The canonical SMILES for 2-(2-hydroxyethyl)-3-phosphonobutanedioic acid is O=C(O)C(CCO)C(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-(2-hydroxyethyl)-3-phosphonobutanedioic acid?
The InChIKey is KUVVCUZXOGAMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O8P/c7-2-1-3(5(8)9)4(6(10)11)15(12,13)14/h3-4,7H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14).
What are the key properties of 2-(2-hydroxyethyl)-3-phosphonobutanedioic acid?
2-(2-hydroxyethyl)-3-phosphonobutanedioic acid has a molecular weight of 242.12 g/mol, XLogP of -1.30, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-3-phosphonobutanedioic acid is sourced from PubChem (CID 21478307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).