4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid

C6H14NO7P — CID 57085097

IUPAC4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid
SMILESCNC(CC(=O)O)C(O)COP(=O)(O)O
InChIInChI=1S/C6H14NO7P/c1-7-4(2-6(9)10)5(8)3-14-15(11,12)13/h4-5,7-8H,2-3H2,1H3,(H,9,10)(H2,11,12,13)
InChIKeyDNEKODLDADUWNI-UHFFFAOYSA-N
MW243.15 g/mol
LogP-1.48
Rot. Bonds7

About 4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid

4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid (PubChem CID 57085097) has the molecular formula C6H14NO7P and a molecular weight of 243.15 g/mol. Its IUPAC name is 4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid.

Molecular Properties

Compound Name4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid
PubChem CID57085097
Molecular FormulaC6H14NO7P
Molecular Weight243.15 g/mol
Exact Mass243.05
IUPAC Name4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid
SMILESCNC(CC(=O)O)C(O)COP(=O)(O)O
InChIInChI=1S/C6H14NO7P/c1-7-4(2-6(9)10)5(8)3-14-15(11,12)13/h4-5,7-8H,2-3H2,1H3,(H,9,10)(H2,11,12,13)
InChIKeyDNEKODLDADUWNI-UHFFFAOYSA-N
XLogP-1.48
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.15
LogP ≤ 5-1.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid
CID 3080745
[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 135481610
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 10656380
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3,4,5-13C5)pentyl] dihydrogen phosphate
CID 10822726
[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate
CID 54421134
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
2-amino-3-hydroxy-4-phosphonooxybutanoic acid
CID 1007
[(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate
CID 70685115
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
(3S)-4-methyl-3-(methylamino)pentanoic acid
CID 90425684
phosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate
CID 87275384
(3R)-4-methyl-3-(methylamino)pentanoic acid;hydrochloride
CID 87833179

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid?
The IUPAC name of 4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid (CID 57085097) is 4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid.
What is the SMILES notation for 4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid?
The canonical SMILES for 4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid is CNC(CC(=O)O)C(O)COP(=O)(O)O.
What is the InChIKey of 4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid?
The InChIKey is DNEKODLDADUWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO7P/c1-7-4(2-6(9)10)5(8)3-14-15(11,12)13/h4-5,7-8H,2-3H2,1H3,(H,9,10)(H2,11,12,13).
What are the key properties of 4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid?
4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid has a molecular weight of 243.15 g/mol, XLogP of -1.48, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid is sourced from PubChem (CID 57085097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).