[3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium

C11H21NO7P+ — CID 87306682

IUPAC[3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium
SMILESCC(OC(=O)NC(O)CCO[P+](C)=O)OC(=O)C(C)C
InChIInChI=1S/C11H20NO7P/c1-7(2)10(14)18-8(3)19-11(15)12-9(13)5-6-17-20(4)16/h7-9,13H,5-6H2,1-4H3/p+1
InChIKeySLBAEDRIKKKVOE-UHFFFAOYSA-O
MW310.26 g/mol
LogP1.36
Rot. Bonds8

About [3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium

[3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium (PubChem CID 87306682) has the molecular formula C11H21NO7P+ and a molecular weight of 310.26 g/mol. Its IUPAC name is [3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium.

Molecular Properties

Compound Name[3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium
PubChem CID87306682
Molecular FormulaC11H21NO7P+
Molecular Weight310.26 g/mol
Exact Mass310.11
IUPAC Name[3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium
SMILESCC(OC(=O)NC(O)CCO[P+](C)=O)OC(=O)C(C)C
InChIInChI=1S/C11H20NO7P/c1-7(2)10(14)18-8(3)19-11(15)12-9(13)5-6-17-20(4)16/h7-9,13H,5-6H2,1-4H3/p+1
InChIKeySLBAEDRIKKKVOE-UHFFFAOYSA-O
XLogP1.36
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[6-fluoro-3-methyl-6-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]hexyl]-hydroxy-oxophosphanium
CID 87458629
5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid
CID 87295700
methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 157460926
imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 145243982
(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295388
(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
CID 53234672
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
1-carbonochloridoyloxyethyl 2-methylpropanoate
CID 19067199
methane;1-propanoyloxyethyl 2-methylpropanoate
CID 161244899
(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662602
(3R)-3-(4-chlorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662741
(3S,5R)-3,5-dimethyl-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]heptanoic acid
CID 87295073

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium?
The IUPAC name of [3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium (CID 87306682) is [3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium.
What is the SMILES notation for [3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium?
The canonical SMILES for [3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium is CC(OC(=O)NC(O)CCO[P+](C)=O)OC(=O)C(C)C.
What is the InChIKey of [3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium?
The InChIKey is SLBAEDRIKKKVOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20NO7P/c1-7(2)10(14)18-8(3)19-11(15)12-9(13)5-6-17-20(4)16/h7-9,13H,5-6H2,1-4H3/p+1.
What are the key properties of [3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium?
[3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium has a molecular weight of 310.26 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]propoxy]-methyl-oxophosphanium is sourced from PubChem (CID 87306682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).