calcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate

C9H9CaNNa2O8 — CID 139816713

IUPACcalcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate
SMILESO=C([O-])CC[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+]
InChIInChI=1S/C9H13NO8.Ca.2Na/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16;;;/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;;/q;+2;2*+1/p-4/t5-;;;/m0.../s1
InChIKeyPFMWKVUAWHYQRK-BHRFRFAJSA-J
MW345.23 g/mol
LogP-12.94
Rot. Bonds9

About calcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate

calcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate (PubChem CID 139816713) has the molecular formula C9H9CaNNa2O8 and a molecular weight of 345.23 g/mol. Its IUPAC name is calcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate.

Molecular Properties

Compound Namecalcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate
PubChem CID139816713
Molecular FormulaC9H9CaNNa2O8
Molecular Weight345.23 g/mol
Exact Mass344.97
IUPAC Namecalcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate
SMILESO=C([O-])CC[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+]
InChIInChI=1S/C9H13NO8.Ca.2Na/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16;;;/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;;/q;+2;2*+1/p-4/t5-;;;/m0.../s1
InChIKeyPFMWKVUAWHYQRK-BHRFRFAJSA-J
XLogP-12.94
TPSA163.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 5-12.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate
CID 160843469
2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate
CID 176841247
disodium;2-[[(1S)-1-carboxy-2-hydroxyethyl]-(carboxylatomethyl)amino]acetate
CID 159253768
disodium;(2S)-2-hydroxypentanedioate
CID 56845267
tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate
CID 14009399
trisodium;2-[bis(carboxylatomethyl)amino]propanoate;hydrate
CID 70699979
disodium;2-[carboxylatomethyl(1-hydroxyethyl)amino]acetate
CID 22151994
(2R)-2-hydroxypentanedioate
CID 5460200
calcium;bis((2S)-2-aminopentanedioate);hydride
CID 139033629
tetrasodium;2-aminopentanedioate;oxalate
CID 175012253
disodium;(2S)-2-(hydroxyamino)pentanedioate
CID 87933106
tetrasodium;2-aminopentanedioate;diacetate
CID 18668480

Frequently Asked Questions

What is the IUPAC name of calcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate?
The IUPAC name of calcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate (CID 139816713) is calcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate.
What is the SMILES notation for calcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate?
The canonical SMILES for calcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate is O=C([O-])CC[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+].
What is the InChIKey of calcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate?
The InChIKey is PFMWKVUAWHYQRK-BHRFRFAJSA-J. The full InChI is InChI=1S/C9H13NO8.Ca.2Na/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16;;;/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;;/q;+2;2*+1/p-4/t5-;;;/m0.../s1.
What are the key properties of calcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate?
calcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate has a molecular weight of 345.23 g/mol, XLogP of -12.94, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate is sourced from PubChem (CID 139816713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).