tetrasodium;(2S)-2-[bis(carboxylatomethyl)amino]butanedioate;hydrate

C8H9NNa4O9 — CID 139838368

IUPACtetrasodium;(2S)-2-[bis(carboxylatomethyl)amino]butanedioate;hydrate
SMILESO.O=C([O-])C[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H11NO8.4Na.H2O/c10-5(11)1-4(8(16)17)9(2-6(12)13)3-7(14)15;;;;;/h4H,1-3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;;;;1H2/q;4*+1;/p-4/t4-;;;;;/m0...../s1
InChIKeyGRWHQWOAMKSVRN-OYNMXQSYSA-J
MW355.12 g/mol
LogP-19.76
Rot. Bonds8

About tetrasodium;(2S)-2-[bis(carboxylatomethyl)amino]butanedioate;hydrate

tetrasodium;(2S)-2-[bis(carboxylatomethyl)amino]butanedioate;hydrate (PubChem CID 139838368) has the molecular formula C8H9NNa4O9 and a molecular weight of 355.12 g/mol. Its IUPAC name is tetrasodium;(2S)-2-[bis(carboxylatomethyl)amino]butanedioate;hydrate.

Molecular Properties

Compound Nametetrasodium;(2S)-2-[bis(carboxylatomethyl)amino]butanedioate;hydrate
PubChem CID139838368
Molecular FormulaC8H9NNa4O9
Molecular Weight355.12 g/mol
Exact Mass354.99
IUPAC Nametetrasodium;(2S)-2-[bis(carboxylatomethyl)amino]butanedioate;hydrate
SMILESO.O=C([O-])C[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H11NO8.4Na.H2O/c10-5(11)1-4(8(16)17)9(2-6(12)13)3-7(14)15;;;;;/h4H,1-3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;;;;1H2/q;4*+1;/p-4/t4-;;;;;/m0...../s1
InChIKeyGRWHQWOAMKSVRN-OYNMXQSYSA-J
XLogP-19.76
TPSA195.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.12
LogP ≤ 5-19.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;(2S)-2-[bis(carboxylatomethyl)amino]butanedioate;hydrate?
The IUPAC name of tetrasodium;(2S)-2-[bis(carboxylatomethyl)amino]butanedioate;hydrate (CID 139838368) is tetrasodium;(2S)-2-[bis(carboxylatomethyl)amino]butanedioate;hydrate.
What is the SMILES notation for tetrasodium;(2S)-2-[bis(carboxylatomethyl)amino]butanedioate;hydrate?
The canonical SMILES for tetrasodium;(2S)-2-[bis(carboxylatomethyl)amino]butanedioate;hydrate is O.O=C([O-])C[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;(2S)-2-[bis(carboxylatomethyl)amino]butanedioate;hydrate?
The InChIKey is GRWHQWOAMKSVRN-OYNMXQSYSA-J. The full InChI is InChI=1S/C8H11NO8.4Na.H2O/c10-5(11)1-4(8(16)17)9(2-6(12)13)3-7(14)15;;;;;/h4H,1-3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;;;;1H2/q;4*+1;/p-4/t4-;;;;;/m0...../s1.
What are the key properties of tetrasodium;(2S)-2-[bis(carboxylatomethyl)amino]butanedioate;hydrate?
tetrasodium;(2S)-2-[bis(carboxylatomethyl)amino]butanedioate;hydrate has a molecular weight of 355.12 g/mol, XLogP of -19.76, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;(2S)-2-[bis(carboxylatomethyl)amino]butanedioate;hydrate is sourced from PubChem (CID 139838368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).