(1-amino-4-bromo-3-oxobutan-2-yl) dihydrogen phosphate

C4H9BrNO5P — CID 87110734

IUPAC(1-amino-4-bromo-3-oxobutan-2-yl) dihydrogen phosphate
SMILESNCC(OP(=O)(O)O)C(=O)CBr
InChIInChI=1S/C4H9BrNO5P/c5-1-3(7)4(2-6)11-12(8,9)10/h4H,1-2,6H2,(H2,8,9,10)
InChIKeyLADAFSICCPDNAS-UHFFFAOYSA-N
MW262.00 g/mol
LogP-0.61
Rot. Bonds5

About (1-amino-4-bromo-3-oxobutan-2-yl) dihydrogen phosphate

(1-amino-4-bromo-3-oxobutan-2-yl) dihydrogen phosphate (PubChem CID 87110734) has the molecular formula C4H9BrNO5P and a molecular weight of 262.00 g/mol. Its IUPAC name is (1-amino-4-bromo-3-oxobutan-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(1-amino-4-bromo-3-oxobutan-2-yl) dihydrogen phosphate
PubChem CID87110734
Molecular FormulaC4H9BrNO5P
Molecular Weight262.00 g/mol
Exact Mass260.94
IUPAC Name(1-amino-4-bromo-3-oxobutan-2-yl) dihydrogen phosphate
SMILESNCC(OP(=O)(O)O)C(=O)CBr
InChIInChI=1S/C4H9BrNO5P/c5-1-3(7)4(2-6)11-12(8,9)10/h4H,1-2,6H2,(H2,8,9,10)
InChIKeyLADAFSICCPDNAS-UHFFFAOYSA-N
XLogP-0.61
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.00
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-bromopropan-2-yl] dihydrogen phosphate
CID 174150098
(1-amino-1-oxohexan-2-yl) dihydrogen phosphate
CID 141187806
3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid
CID 87534689
4-methyl-2-phosphonooxypentanoic acid
CID 123780215
1-bromobutan-2-yl dihydrogen phosphate
CID 146590565
(1-amino-2-hydroxyethyl) dihydrogen phosphate
CID 139774346
3,4-dibromobutan-2-yl dihydrogen phosphate
CID 21122934
2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid
CID 71311656
1-hydroxyethyl dihydrogen phosphate;urea
CID 21118622
(1-amino-2-iodoethyl) dihydrogen phosphate
CID 134603273
trimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium
CID 160796745
1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate
CID 87339506

Frequently Asked Questions

What is the IUPAC name of (1-amino-4-bromo-3-oxobutan-2-yl) dihydrogen phosphate?
The IUPAC name of (1-amino-4-bromo-3-oxobutan-2-yl) dihydrogen phosphate (CID 87110734) is (1-amino-4-bromo-3-oxobutan-2-yl) dihydrogen phosphate.
What is the SMILES notation for (1-amino-4-bromo-3-oxobutan-2-yl) dihydrogen phosphate?
The canonical SMILES for (1-amino-4-bromo-3-oxobutan-2-yl) dihydrogen phosphate is NCC(OP(=O)(O)O)C(=O)CBr.
What is the InChIKey of (1-amino-4-bromo-3-oxobutan-2-yl) dihydrogen phosphate?
The InChIKey is LADAFSICCPDNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrNO5P/c5-1-3(7)4(2-6)11-12(8,9)10/h4H,1-2,6H2,(H2,8,9,10).
What are the key properties of (1-amino-4-bromo-3-oxobutan-2-yl) dihydrogen phosphate?
(1-amino-4-bromo-3-oxobutan-2-yl) dihydrogen phosphate has a molecular weight of 262.00 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-4-bromo-3-oxobutan-2-yl) dihydrogen phosphate is sourced from PubChem (CID 87110734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).