2-amino-4,4-difluoro-3-methyl-4-phosphonobutanoic acid

C5H10F2NO5P — CID 18359701

IUPAC2-amino-4,4-difluoro-3-methyl-4-phosphonobutanoic acid
SMILESCC(C(N)C(=O)O)C(F)(F)P(=O)(O)O
InChIInChI=1S/C5H10F2NO5P/c1-2(3(8)4(9)10)5(6,7)14(11,12)13/h2-3H,8H2,1H3,(H,9,10)(H2,11,12,13)
InChIKeyQORBLEYGMOALGO-UHFFFAOYSA-N
MW233.11 g/mol
LogP-0.20
Rot. Bonds4

About 2-amino-4,4-difluoro-3-methyl-4-phosphonobutanoic acid

2-amino-4,4-difluoro-3-methyl-4-phosphonobutanoic acid (PubChem CID 18359701) has the molecular formula C5H10F2NO5P and a molecular weight of 233.11 g/mol. Its IUPAC name is 2-amino-4,4-difluoro-3-methyl-4-phosphonobutanoic acid.

Molecular Properties

Compound Name2-amino-4,4-difluoro-3-methyl-4-phosphonobutanoic acid
PubChem CID18359701
Molecular FormulaC5H10F2NO5P
Molecular Weight233.11 g/mol
Exact Mass233.03
IUPAC Name2-amino-4,4-difluoro-3-methyl-4-phosphonobutanoic acid
SMILESCC(C(N)C(=O)O)C(F)(F)P(=O)(O)O
InChIInChI=1S/C5H10F2NO5P/c1-2(3(8)4(9)10)5(6,7)14(11,12)13/h2-3H,8H2,1H3,(H,9,10)(H2,11,12,13)
InChIKeyQORBLEYGMOALGO-UHFFFAOYSA-N
XLogP-0.20
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.11
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-amino-4-hydroxy-3,4-dimethylpentanoic acid
CID 57426035
2-amino-3-phosphonooxybutanoic acid
CID 1016
aminophosphonic acid;(2R)-2-aminopropanoic acid
CID 118047649
(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
tris((2S)-2-amino-3-methylbutanoic acid);chromium
CID 156700513
2-amino-3-methylbutanoic acid;vanadium
CID 175123177
(2R,3R)-2,3-diaminobutanoic acid;dihydrochloride
CID 71463685
(2R,3S)-2,3-diaminobutanoic acid;dihydrochloride
CID 15941603
2-amino-3-methylbutanedioic acid
CID 852
silver 2-amino-3-methylbutanoic acid
CID 19021116
2,3-diaminobutanoic acid;hydrobromide
CID 84819421
bis((2S)-2-amino-3-methylbutanoic acid);sulfane
CID 87598201

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-difluoro-3-methyl-4-phosphonobutanoic acid?
The IUPAC name of 2-amino-4,4-difluoro-3-methyl-4-phosphonobutanoic acid (CID 18359701) is 2-amino-4,4-difluoro-3-methyl-4-phosphonobutanoic acid.
What is the SMILES notation for 2-amino-4,4-difluoro-3-methyl-4-phosphonobutanoic acid?
The canonical SMILES for 2-amino-4,4-difluoro-3-methyl-4-phosphonobutanoic acid is CC(C(N)C(=O)O)C(F)(F)P(=O)(O)O.
What is the InChIKey of 2-amino-4,4-difluoro-3-methyl-4-phosphonobutanoic acid?
The InChIKey is QORBLEYGMOALGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F2NO5P/c1-2(3(8)4(9)10)5(6,7)14(11,12)13/h2-3H,8H2,1H3,(H,9,10)(H2,11,12,13).
What are the key properties of 2-amino-4,4-difluoro-3-methyl-4-phosphonobutanoic acid?
2-amino-4,4-difluoro-3-methyl-4-phosphonobutanoic acid has a molecular weight of 233.11 g/mol, XLogP of -0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4-difluoro-3-methyl-4-phosphonobutanoic acid is sourced from PubChem (CID 18359701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).