calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

C20H34CaN2O12 — CID 173476683

IUPACcalcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CCC(C(=O)O)C1(C)C.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C10H16N2O8.C10H16O4.Ca.2H/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-9(2)6(7(11)12)4-5-10(9,3)8(13)14;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);6H,4-5H2,1-3H3,(H,11,12)(H,13,14);;;/q;;+2;2*-1
InChIKeyFBSBVJJPRABRIV-UHFFFAOYSA-N
MW534.57 g/mol
LogP-0.63
Rot. Bonds13

About calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid (PubChem CID 173476683) has the molecular formula C20H34CaN2O12 and a molecular weight of 534.57 g/mol. Its IUPAC name is calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid.

Molecular Properties

Compound Namecalcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
PubChem CID173476683
Molecular FormulaC20H34CaN2O12
Molecular Weight534.57 g/mol
Exact Mass534.17
IUPAC Namecalcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CCC(C(=O)O)C1(C)C.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C10H16N2O8.C10H16O4.Ca.2H/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-9(2)6(7(11)12)4-5-10(9,3)8(13)14;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);6H,4-5H2,1-3H3,(H,11,12)(H,13,14);;;/q;;+2;2*-1
InChIKeyFBSBVJJPRABRIV-UHFFFAOYSA-N
XLogP-0.63
TPSA230.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 5-0.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 100933944
3-(dimethylaminocarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 3114926
cis-(1R,3R)-3-(dimethylaminocarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 794349
sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate
CID 23674493
calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;dihydrate
CID 173117550
3-[bis(2-methylpropyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 19165476
trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate
CID 158862340
4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
CID 159924090
1,2,2-trimethyl-3-(pyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 5268669
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride
CID 67276273
magnesium;disodium;bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);hydride
CID 173152374
magnesium;dipotassium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride
CID 173129288

Frequently Asked Questions

What is the IUPAC name of calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid?
The IUPAC name of calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid (CID 173476683) is calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid.
What is the SMILES notation for calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid?
The canonical SMILES for calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid is CC1(C(=O)O)CCC(C(=O)O)C1(C)C.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid?
The InChIKey is FBSBVJJPRABRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.C10H16O4.Ca.2H/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-9(2)6(7(11)12)4-5-10(9,3)8(13)14;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);6H,4-5H2,1-3H3,(H,11,12)(H,13,14);;;/q;;+2;2*-1.
What are the key properties of calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid?
calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid has a molecular weight of 534.57 g/mol, XLogP of -0.63, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid is sourced from PubChem (CID 173476683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).