trisodium;2-(1-carboxyethylamino)propanedioic acid;hydride

C6H12NNa3O6 — CID 174988964

IUPACtrisodium;2-(1-carboxyethylamino)propanedioic acid;hydride
SMILESCC(NC(C(=O)O)C(=O)O)C(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H9NO6.3Na.3H/c1-2(4(8)9)7-3(5(10)11)6(12)13;;;;;;/h2-3,7H,1H3,(H,8,9)(H,10,11)(H,12,13);;;;;;/q;3*+1;3*-1
InChIKeyTVEKDJAUWXCYIO-UHFFFAOYSA-N
MW263.13 g/mol
LogP-10.06
Rot. Bonds5

About trisodium;2-(1-carboxyethylamino)propanedioic acid;hydride

trisodium;2-(1-carboxyethylamino)propanedioic acid;hydride (PubChem CID 174988964) has the molecular formula C6H12NNa3O6 and a molecular weight of 263.13 g/mol. Its IUPAC name is trisodium;2-(1-carboxyethylamino)propanedioic acid;hydride.

Molecular Properties

Compound Nametrisodium;2-(1-carboxyethylamino)propanedioic acid;hydride
PubChem CID174988964
Molecular FormulaC6H12NNa3O6
Molecular Weight263.13 g/mol
Exact Mass263.04
IUPAC Nametrisodium;2-(1-carboxyethylamino)propanedioic acid;hydride
SMILESCC(NC(C(=O)O)C(=O)O)C(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H9NO6.3Na.3H/c1-2(4(8)9)7-3(5(10)11)6(12)13;;;;;;/h2-3,7H,1H3,(H,8,9)(H,10,11)(H,12,13);;;;;;/q;3*+1;3*-1
InChIKeyTVEKDJAUWXCYIO-UHFFFAOYSA-N
XLogP-10.06
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 5-10.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[(1S)-1-carboxyethyl]amino]propanedioic acid
CID 87604666
(2S)-2-[[(1S)-1-carboxyethyl]amino]propanoic acid
CID 10953819
2-[3-(dicarboxymethylamino)butan-2-ylamino]propanedioic acid
CID 23422619
2-[[carboxy(hydroxy)methyl]amino]propanoic acid
CID 21195363
(2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid
CID 139900903
(2R)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]propanoic acid
CID 25136606
(2R)-2-[[(2S)-butan-2-yl]amino]propanoic acid
CID 93054816
[(1-Carboxyethyl)amino]oxidanyl
CID 165359193
2-(1-sulfoethylamino)propanoic acid
CID 88774126
2-(2,6-dimethylheptan-4-ylamino)propanoic acid
CID 61499456
tridecasodium;hydride;pentakis(2-hydroxypropanoic acid)
CID 173456242
(2S)-2-(iodoamino)propanoic acid
CID 54416510

Frequently Asked Questions

What is the IUPAC name of trisodium;2-(1-carboxyethylamino)propanedioic acid;hydride?
The IUPAC name of trisodium;2-(1-carboxyethylamino)propanedioic acid;hydride (CID 174988964) is trisodium;2-(1-carboxyethylamino)propanedioic acid;hydride.
What is the SMILES notation for trisodium;2-(1-carboxyethylamino)propanedioic acid;hydride?
The canonical SMILES for trisodium;2-(1-carboxyethylamino)propanedioic acid;hydride is CC(NC(C(=O)O)C(=O)O)C(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-(1-carboxyethylamino)propanedioic acid;hydride?
The InChIKey is TVEKDJAUWXCYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO6.3Na.3H/c1-2(4(8)9)7-3(5(10)11)6(12)13;;;;;;/h2-3,7H,1H3,(H,8,9)(H,10,11)(H,12,13);;;;;;/q;3*+1;3*-1.
What are the key properties of trisodium;2-(1-carboxyethylamino)propanedioic acid;hydride?
trisodium;2-(1-carboxyethylamino)propanedioic acid;hydride has a molecular weight of 263.13 g/mol, XLogP of -10.06, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-(1-carboxyethylamino)propanedioic acid;hydride is sourced from PubChem (CID 174988964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).