calcium;2-aminobutanedioic acid;hydron

C4H8CaNO4+3 — CID 173271568

IUPACcalcium;2-aminobutanedioic acid;hydron
SMILESNC(CC(=O)O)C(=O)O.[Ca+2].[H+]
InChIInChI=1S/C4H7NO4.Ca/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+2/p+1
InChIKeyOPSXJNAGCGVGOG-UHFFFAOYSA-O
MW174.19 g/mol
LogP-1.40
Rot. Bonds3

About calcium;2-aminobutanedioic acid;hydron

calcium;2-aminobutanedioic acid;hydron (PubChem CID 173271568) has the molecular formula C4H8CaNO4+3 and a molecular weight of 174.19 g/mol. Its IUPAC name is calcium;2-aminobutanedioic acid;hydron.

Molecular Properties

Compound Namecalcium;2-aminobutanedioic acid;hydron
PubChem CID173271568
Molecular FormulaC4H8CaNO4+3
Molecular Weight174.19 g/mol
Exact Mass174.01
IUPAC Namecalcium;2-aminobutanedioic acid;hydron
SMILESNC(CC(=O)O)C(=O)O.[Ca+2].[H+]
InChIInChI=1S/C4H7NO4.Ca/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+2/p+1
InChIKeyOPSXJNAGCGVGOG-UHFFFAOYSA-O
XLogP-1.40
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
2-aminobutanedioic acid;molybdenum
CID 76550864
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
2-aminobutanedioic acid;selane
CID 174828111
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
azanium (2S)-2-aminobutanedioic acid
CID 10130050
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864
CID 131864134
CID 131864134
calcium;2-aminobutanedioic acid;carbonate
CID 174334285
strontium;2-aminobutanedioic acid;hydride
CID 174538201
2-aminobutanedioic acid;carbamic acid
CID 87364941
CID 173060561
CID 173060561

Frequently Asked Questions

What is the IUPAC name of calcium;2-aminobutanedioic acid;hydron?
The IUPAC name of calcium;2-aminobutanedioic acid;hydron (CID 173271568) is calcium;2-aminobutanedioic acid;hydron.
What is the SMILES notation for calcium;2-aminobutanedioic acid;hydron?
The canonical SMILES for calcium;2-aminobutanedioic acid;hydron is NC(CC(=O)O)C(=O)O.[Ca+2].[H+].
What is the InChIKey of calcium;2-aminobutanedioic acid;hydron?
The InChIKey is OPSXJNAGCGVGOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H7NO4.Ca/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+2/p+1.
What are the key properties of calcium;2-aminobutanedioic acid;hydron?
calcium;2-aminobutanedioic acid;hydron has a molecular weight of 174.19 g/mol, XLogP of -1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-aminobutanedioic acid;hydron is sourced from PubChem (CID 173271568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).