calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate

C8H19CaNO6 — CID 175275826

IUPACcalcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate
SMILESCC(C)(C)OC(=O)C(N)(CO)C(=O)O.O.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H15NO5.Ca.H2O.2H/c1-7(2,3)14-6(13)8(9,4-10)5(11)12;;;;/h10H,4,9H2,1-3H3,(H,11,12);;1H2;;/q;+2;;2*-1
InChIKeyMBQNSBXEMIZULC-UHFFFAOYSA-N
MW265.32 g/mol
LogP-1.88
Rot. Bonds3

About calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate

calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate (PubChem CID 175275826) has the molecular formula C8H19CaNO6 and a molecular weight of 265.32 g/mol. Its IUPAC name is calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate.

Molecular Properties

Compound Namecalcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate
PubChem CID175275826
Molecular FormulaC8H19CaNO6
Molecular Weight265.32 g/mol
Exact Mass265.08
IUPAC Namecalcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate
SMILESCC(C)(C)OC(=O)C(N)(CO)C(=O)O.O.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H15NO5.Ca.H2O.2H/c1-7(2,3)14-6(13)8(9,4-10)5(11)12;;;;/h10H,4,9H2,1-3H3,(H,11,12);;1H2;;/q;+2;;2*-1
InChIKeyMBQNSBXEMIZULC-UHFFFAOYSA-N
XLogP-1.88
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 151039788
tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate
CID 139899939
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate
CID 86644353
2,6-diamino-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 19969154
(2S)-2-amino-4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutanoic acid
CID 150911760
2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 174781753
ditert-butyl 2-amino-2-[[[2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropyl]disulfanyl]methyl]propanedioate
CID 165146605
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
2-amino-2-(diethoxyphosphorylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174603577
2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 142774967

Frequently Asked Questions

What is the IUPAC name of calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate?
The IUPAC name of calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate (CID 175275826) is calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate.
What is the SMILES notation for calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate?
The canonical SMILES for calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate is CC(C)(C)OC(=O)C(N)(CO)C(=O)O.O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate?
The InChIKey is MBQNSBXEMIZULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5.Ca.H2O.2H/c1-7(2,3)14-6(13)8(9,4-10)5(11)12;;;;/h10H,4,9H2,1-3H3,(H,11,12);;1H2;;/q;+2;;2*-1.
What are the key properties of calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate?
calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate has a molecular weight of 265.32 g/mol, XLogP of -1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate is sourced from PubChem (CID 175275826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).