[1-di(propan-2-yloxy)phosphoryl-3-methylbutyl]azanium;2-hydroxy-2-oxoacetate

C13H28NO7P — CID 44660940

IUPAC[1-di(propan-2-yloxy)phosphoryl-3-methylbutyl]azanium;2-hydroxy-2-oxoacetate
SMILESCC(C)CC([NH3+])P(=O)(OC(C)C)OC(C)C.O=C([O-])C(=O)O
InChIInChI=1S/C11H26NO3P.C2H2O4/c1-8(2)7-11(12)16(13,14-9(3)4)15-10(5)6;3-1(4)2(5)6/h8-11H,7,12H2,1-6H3;(H,3,4)(H,5,6)
InChIKeyXIYUYEKSNGDYIG-UHFFFAOYSA-N
MW341.34 g/mol
LogP0.46
Rot. Bonds7

About [1-di(propan-2-yloxy)phosphoryl-3-methylbutyl]azanium;2-hydroxy-2-oxoacetate

[1-di(propan-2-yloxy)phosphoryl-3-methylbutyl]azanium;2-hydroxy-2-oxoacetate (PubChem CID 44660940) has the molecular formula C13H28NO7P and a molecular weight of 341.34 g/mol. Its IUPAC name is [1-di(propan-2-yloxy)phosphoryl-3-methylbutyl]azanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name[1-di(propan-2-yloxy)phosphoryl-3-methylbutyl]azanium;2-hydroxy-2-oxoacetate
PubChem CID44660940
Molecular FormulaC13H28NO7P
Molecular Weight341.34 g/mol
Exact Mass341.16
IUPAC Name[1-di(propan-2-yloxy)phosphoryl-3-methylbutyl]azanium;2-hydroxy-2-oxoacetate
SMILESCC(C)CC([NH3+])P(=O)(OC(C)C)OC(C)C.O=C([O-])C(=O)O
InChIInChI=1S/C11H26NO3P.C2H2O4/c1-8(2)7-11(12)16(13,14-9(3)4)15-10(5)6;3-1(4)2(5)6/h8-11H,7,12H2,1-6H3;(H,3,4)(H,5,6)
InChIKeyXIYUYEKSNGDYIG-UHFFFAOYSA-N
XLogP0.46
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-Aminoethyl(hydroxy)phosphoryl]oxypropanoic acid
CID 15541364
Nle-psi[P(O)(OH)O]-L-Ala (6)
CID 101861958
2-[(1-Amino-3-methyl-butyl)-hydroxy-phosphinoyloxy]-4-methyl-pentanoic acid
CID 13893059
(2S)-2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]oxy-4-methylpentanoic acid
CID 13893061
Cyclobutyl(diethoxyphosphoryl)methanamine;oxalic acid
CID 49796106
Diethyl (1-amino-2,2-dimethylpropyl)phosphonate Oxalate
CID 49796109
Cyclopropyl(diethoxyphosphoryl)methanamine;oxalic acid
CID 49796110
(2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxypropanoic acid
CID 57391945
(2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylbutanoic acid
CID 57391946
(2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-4-methylpentanoic acid
CID 57391947
(2R,3S)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylpentanoic acid
CID 57398921
Diethyl (3-aminopropyl)phosphonate oxalate
CID 2733597

Frequently Asked Questions

What is the IUPAC name of [1-di(propan-2-yloxy)phosphoryl-3-methylbutyl]azanium;2-hydroxy-2-oxoacetate?
The IUPAC name of [1-di(propan-2-yloxy)phosphoryl-3-methylbutyl]azanium;2-hydroxy-2-oxoacetate (CID 44660940) is [1-di(propan-2-yloxy)phosphoryl-3-methylbutyl]azanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for [1-di(propan-2-yloxy)phosphoryl-3-methylbutyl]azanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for [1-di(propan-2-yloxy)phosphoryl-3-methylbutyl]azanium;2-hydroxy-2-oxoacetate is CC(C)CC([NH3+])P(=O)(OC(C)C)OC(C)C.O=C([O-])C(=O)O.
What is the InChIKey of [1-di(propan-2-yloxy)phosphoryl-3-methylbutyl]azanium;2-hydroxy-2-oxoacetate?
The InChIKey is XIYUYEKSNGDYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26NO3P.C2H2O4/c1-8(2)7-11(12)16(13,14-9(3)4)15-10(5)6;3-1(4)2(5)6/h8-11H,7,12H2,1-6H3;(H,3,4)(H,5,6).
What are the key properties of [1-di(propan-2-yloxy)phosphoryl-3-methylbutyl]azanium;2-hydroxy-2-oxoacetate?
[1-di(propan-2-yloxy)phosphoryl-3-methylbutyl]azanium;2-hydroxy-2-oxoacetate has a molecular weight of 341.34 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-di(propan-2-yloxy)phosphoryl-3-methylbutyl]azanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44660940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).