2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid

C7H14O9P2 — CID 88765234

IUPAC2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid
SMILESCP(=O)(O)CCC(CC(=O)O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C7H14O9P2/c1-17(12,13)3-2-7(6(10)11,4-5(8)9)18(14,15)16/h2-4H2,1H3,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)
InChIKeyPMNRWFYGJGIJHC-UHFFFAOYSA-N
MW304.13 g/mol
LogP-0.25
Rot. Bonds7

About 2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid

2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid (PubChem CID 88765234) has the molecular formula C7H14O9P2 and a molecular weight of 304.13 g/mol. Its IUPAC name is 2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid.

Molecular Properties

Compound Name2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid
PubChem CID88765234
Molecular FormulaC7H14O9P2
Molecular Weight304.13 g/mol
Exact Mass304.01
IUPAC Name2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid
SMILESCP(=O)(O)CCC(CC(=O)O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C7H14O9P2/c1-17(12,13)3-2-7(6(10)11,4-5(8)9)18(14,15)16/h2-4H2,1H3,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)
InChIKeyPMNRWFYGJGIJHC-UHFFFAOYSA-N
XLogP-0.25
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 5-0.25
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-phosphono-2-(2-phosphonoethyl)butanedioic acid
CID 12543052
acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid
CID 172728107
2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid
CID 88765115
(3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium
CID 57110164
2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 14891773
2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid
CID 139534760
2-ethyl-2-phosphonohexanoic acid
CID 88688583
2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid
CID 21245624
2-ethyl-2-phosphonododecanoic acid
CID 88504451
ethoxyethane;2-ethyl-2-phosphonobutanoic acid
CID 86749295
2-amino-2-[2-[hydroxy(methyl)phosphoryl]ethyl]pent-4-enoic acid
CID 88769968
[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid
CID 22164393

Frequently Asked Questions

What is the IUPAC name of 2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid?
The IUPAC name of 2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid (CID 88765234) is 2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid.
What is the SMILES notation for 2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid?
The canonical SMILES for 2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid is CP(=O)(O)CCC(CC(=O)O)(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid?
The InChIKey is PMNRWFYGJGIJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O9P2/c1-17(12,13)3-2-7(6(10)11,4-5(8)9)18(14,15)16/h2-4H2,1H3,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16).
What are the key properties of 2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid?
2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid has a molecular weight of 304.13 g/mol, XLogP of -0.25, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid is sourced from PubChem (CID 88765234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).