calcium 2-(carbamoylamino)butanedioate

C5H6CaN2O5 — CID 156759447

IUPACcalcium 2-(carbamoylamino)butanedioate
SMILESNC(=O)NC(CC(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C5H8N2O5.Ca/c6-5(12)7-2(4(10)11)1-3(8)9;/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12);/q;+2/p-2
InChIKeyKGWAITXYALRFDQ-UHFFFAOYSA-L
MW214.19 g/mol
LogP-4.47
Rot. Bonds4

About calcium 2-(carbamoylamino)butanedioate

calcium 2-(carbamoylamino)butanedioate (PubChem CID 156759447) has the molecular formula C5H6CaN2O5 and a molecular weight of 214.19 g/mol. Its IUPAC name is calcium 2-(carbamoylamino)butanedioate.

Molecular Properties

Compound Namecalcium 2-(carbamoylamino)butanedioate
PubChem CID156759447
Molecular FormulaC5H6CaN2O5
Molecular Weight214.19 g/mol
Exact Mass213.99
IUPAC Namecalcium 2-(carbamoylamino)butanedioate
SMILESNC(=O)NC(CC(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C5H8N2O5.Ca/c6-5(12)7-2(4(10)11)1-3(8)9;/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12);/q;+2/p-2
InChIKeyKGWAITXYALRFDQ-UHFFFAOYSA-L
XLogP-4.47
TPSA135.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 5-4.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze calcium 2-(carbamoylamino)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(carbamoylamino)butanedioate
CID 5460257
(2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate
CID 7319306
sodium 2-(carbamoylamino)-4-hydroxy-4-oxobutanoate
CID 155673077
2-[(2-aminoacetyl)amino]butanedioate
CID 22257641
dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate
CID 176895513
zinc (2S)-2-(carbamoylamino)pentanedioate
CID 175394718
calcium;magnesium;2-(1,2-dicarboxylatoethylamino)butanedioate
CID 87157443
calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate
CID 175697415
bis(cobalt(2+));2-(1,2-dicarboxylatoethylamino)butanedioate
CID 175697407
2-(1,2-dicarboxylatoethylamino)butanedioate;bis(manganese(2+))
CID 87472232
(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate
CID 7009607
disodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate
CID 14083904

Frequently Asked Questions

What is the IUPAC name of calcium 2-(carbamoylamino)butanedioate?
The IUPAC name of calcium 2-(carbamoylamino)butanedioate (CID 156759447) is calcium 2-(carbamoylamino)butanedioate.
What is the SMILES notation for calcium 2-(carbamoylamino)butanedioate?
The canonical SMILES for calcium 2-(carbamoylamino)butanedioate is NC(=O)NC(CC(=O)[O-])C(=O)[O-].[Ca+2].
What is the InChIKey of calcium 2-(carbamoylamino)butanedioate?
The InChIKey is KGWAITXYALRFDQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H8N2O5.Ca/c6-5(12)7-2(4(10)11)1-3(8)9;/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12);/q;+2/p-2.
What are the key properties of calcium 2-(carbamoylamino)butanedioate?
calcium 2-(carbamoylamino)butanedioate has a molecular weight of 214.19 g/mol, XLogP of -4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-(carbamoylamino)butanedioate is sourced from PubChem (CID 156759447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).