calcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride

C10H21CaNO4 — CID 173409723

IUPACcalcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride
SMILESCCCC(=O)OCC(C)(C)C(O)C(N)=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C10H19NO4.Ca.2H/c1-4-5-7(12)15-6-10(2,3)8(13)9(11)14;;;/h8,13H,4-6H2,1-3H3,(H2,11,14);;;/q;+2;2*-1
InChIKeyZNWFOPQQHKCIQY-UHFFFAOYSA-N
MW259.36 g/mol
LogP0.05
Rot. Bonds6

About calcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride

calcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride (PubChem CID 173409723) has the molecular formula C10H21CaNO4 and a molecular weight of 259.36 g/mol. Its IUPAC name is calcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride.

Molecular Properties

Compound Namecalcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride
PubChem CID173409723
Molecular FormulaC10H21CaNO4
Molecular Weight259.36 g/mol
Exact Mass259.11
IUPAC Namecalcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride
SMILESCCCC(=O)OCC(C)(C)C(O)C(N)=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C10H19NO4.Ca.2H/c1-4-5-7(12)15-6-10(2,3)8(13)9(11)14;;;/h8,13H,4-6H2,1-3H3,(H2,11,14);;;/q;+2;2*-1
InChIKeyZNWFOPQQHKCIQY-UHFFFAOYSA-N
XLogP0.05
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate
CID 174658783
(3-hydroxy-2,2-dimethylpropyl) butanoate
CID 10654822
3-butanoyloxy-2,2-dimethylpropanoic acid
CID 54315493
(2R)-2-hydroxy-3,3-dimethylpentanamide
CID 126746768
[(3R)-4-[(3-amino-3-oxopropyl)amino]-3-butanoyloxy-2,2-dimethyl-4-oxobutyl] butanoate
CID 137356920
2,2-dimethyloctyl butanoate
CID 126672367
[(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate
CID 3085637
8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid
CID 157212171
[2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate
CID 54115753
[3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate
CID 118263382
2-aminopropyl butanoate
CID 87536199
bis(2,2,3-trimethylpentyl) octanedioate
CID 163469498

Frequently Asked Questions

What is the IUPAC name of calcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride?
The IUPAC name of calcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride (CID 173409723) is calcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride.
What is the SMILES notation for calcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride?
The canonical SMILES for calcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride is CCCC(=O)OCC(C)(C)C(O)C(N)=O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride?
The InChIKey is ZNWFOPQQHKCIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4.Ca.2H/c1-4-5-7(12)15-6-10(2,3)8(13)9(11)14;;;/h8,13H,4-6H2,1-3H3,(H2,11,14);;;/q;+2;2*-1.
What are the key properties of calcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride?
calcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride has a molecular weight of 259.36 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl) butanoate;hydride is sourced from PubChem (CID 173409723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).