calcium (2S)-2-aminobutanedioate

C4H5CaNO4 — CID 30465

IUPACcalcium (2S)-2-aminobutanedioate
SMILESN[C@@H](CC(=O)[O-])C(=O)[O-].[Ca+2]
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-2/t2-;/m0./s1
InChIKeyOPSXJNAGCGVGOG-DKWTVANSSA-L
MW171.16 g/mol
LogP-4.18
Rot. Bonds3

About calcium (2S)-2-aminobutanedioate

calcium (2S)-2-aminobutanedioate (PubChem CID 30465) has the molecular formula C4H5CaNO4 and a molecular weight of 171.16 g/mol. Its IUPAC name is calcium (2S)-2-aminobutanedioate.

Molecular Properties

Compound Namecalcium (2S)-2-aminobutanedioate
PubChem CID30465
Molecular FormulaC4H5CaNO4
Molecular Weight171.16 g/mol
Exact Mass170.98
IUPAC Namecalcium (2S)-2-aminobutanedioate
SMILESN[C@@H](CC(=O)[O-])C(=O)[O-].[Ca+2]
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-2/t2-;/m0./s1
InChIKeyOPSXJNAGCGVGOG-DKWTVANSSA-L
XLogP-4.18
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-4.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

L-Aspartic Acid
CID 5960
D-Aspartic Acid
CID 83887
(+-)-Aspartic Acid
CID 424
L-aspartate(1-)
CID 5460294
L-Aspartic acid, potassium salt (1:2)
CID 6454950
L-Aspartic acid, sodium salt (1:2)
CID 21806
Monosodium Aspartate
CID 23672344
L-Aspartic acid, monopotassium salt
CID 23672742
Potassium L-aspartate
CID 23676147
Potassium hydrogen aspartate
CID 76958213
l-aspartic acid, sodium salt
CID 5460541
CID 44367445
CID 44367445

Frequently Asked Questions

What is the IUPAC name of calcium (2S)-2-aminobutanedioate?
The IUPAC name of calcium (2S)-2-aminobutanedioate (CID 30465) is calcium (2S)-2-aminobutanedioate.
What is the SMILES notation for calcium (2S)-2-aminobutanedioate?
The canonical SMILES for calcium (2S)-2-aminobutanedioate is N[C@@H](CC(=O)[O-])C(=O)[O-].[Ca+2].
What is the InChIKey of calcium (2S)-2-aminobutanedioate?
The InChIKey is OPSXJNAGCGVGOG-DKWTVANSSA-L. 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-2/t2-;/m0./s1.
What are the key properties of calcium (2S)-2-aminobutanedioate?
calcium (2S)-2-aminobutanedioate has a molecular weight of 171.16 g/mol, XLogP of -4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium (2S)-2-aminobutanedioate is sourced from PubChem (CID 30465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).