[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid

C6H14NO6P — CID 174568005

IUPAC[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid
SMILESCCOC(=O)C(CO)NCP(=O)(O)O
InChIInChI=1S/C6H14NO6P/c1-2-13-6(9)5(3-8)7-4-14(10,11)12/h5,7-8H,2-4H2,1H3,(H2,10,11,12)
InChIKeyITDYDHWUHJFYJF-UHFFFAOYSA-N
MW227.15 g/mol
LogP-1.36
Rot. Bonds6

About [(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid

[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid (PubChem CID 174568005) has the molecular formula C6H14NO6P and a molecular weight of 227.15 g/mol. Its IUPAC name is [(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid
PubChem CID174568005
Molecular FormulaC6H14NO6P
Molecular Weight227.15 g/mol
Exact Mass227.06
IUPAC Name[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid
SMILESCCOC(=O)C(CO)NCP(=O)(O)O
InChIInChI=1S/C6H14NO6P/c1-2-13-6(9)5(3-8)7-4-14(10,11)12/h5,7-8H,2-4H2,1H3,(H2,10,11,12)
InChIKeyITDYDHWUHJFYJF-UHFFFAOYSA-N
XLogP-1.36
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.15
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-2-(2-methylpropylamino)propanoate
CID 104711257
(2S)-3-hydroxy-2-(phosphonomethylamino)propanoic acid
CID 25153772
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
(2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid
CID 90871035
ethyl 2-(propylamino)butanoate
CID 60795885
ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate
CID 59016112
ethyl 2-(propylamino)pentanoate
CID 21021838
ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate
CID 59740172
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718
ethyl 2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoate;hydrochloride
CID 156620479
ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate
CID 54495690
CID 172849658
CID 172849658

Frequently Asked Questions

What is the IUPAC name of [(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid?
The IUPAC name of [(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid (CID 174568005) is [(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid.
What is the SMILES notation for [(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid?
The canonical SMILES for [(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid is CCOC(=O)C(CO)NCP(=O)(O)O.
What is the InChIKey of [(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid?
The InChIKey is ITDYDHWUHJFYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO6P/c1-2-13-6(9)5(3-8)7-4-14(10,11)12/h5,7-8H,2-4H2,1H3,(H2,10,11,12).
What are the key properties of [(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid?
[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid has a molecular weight of 227.15 g/mol, XLogP of -1.36, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid is sourced from PubChem (CID 174568005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).