2-methyl-3-phosphonopropanoic acid

C4H9O5P — CID 14904918

IUPAC2-methyl-3-phosphonopropanoic acid
SMILESCC(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C4H9O5P/c1-3(4(5)6)2-10(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)
InChIKeyNFNJSHKCMHAXJJ-UHFFFAOYSA-N
MW168.08 g/mol
LogP-0.12
Rot. Bonds3

About 2-methyl-3-phosphonopropanoic acid

2-methyl-3-phosphonopropanoic acid (PubChem CID 14904918) has the molecular formula C4H9O5P and a molecular weight of 168.08 g/mol. Its IUPAC name is 2-methyl-3-phosphonopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-phosphonopropanoic acid
PubChem CID14904918
Molecular FormulaC4H9O5P
Molecular Weight168.08 g/mol
Exact Mass168.02
IUPAC Name2-methyl-3-phosphonopropanoic acid
SMILESCC(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C4H9O5P/c1-3(4(5)6)2-10(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)
InChIKeyNFNJSHKCMHAXJJ-UHFFFAOYSA-N
XLogP-0.12
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.08
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phosphonopropanoic acid?
The IUPAC name of 2-methyl-3-phosphonopropanoic acid (CID 14904918) is 2-methyl-3-phosphonopropanoic acid.
What is the SMILES notation for 2-methyl-3-phosphonopropanoic acid?
The canonical SMILES for 2-methyl-3-phosphonopropanoic acid is CC(CP(=O)(O)O)C(=O)O.
What is the InChIKey of 2-methyl-3-phosphonopropanoic acid?
The InChIKey is NFNJSHKCMHAXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O5P/c1-3(4(5)6)2-10(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9).
What are the key properties of 2-methyl-3-phosphonopropanoic acid?
2-methyl-3-phosphonopropanoic acid has a molecular weight of 168.08 g/mol, XLogP of -0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phosphonopropanoic acid is sourced from PubChem (CID 14904918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).