tetrasodium;(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid

C8H11NNa4O9+4 — CID 91979684

IUPACtetrasodium;(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid
SMILESO=C(O)C[C@H](N[C@H](C(=O)O)C(O)C(=O)O)C(=O)O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H11NO9.4Na/c10-3(11)1-2(6(13)14)9-4(7(15)16)5(12)8(17)18;;;;/h2,4-5,9,12H,1H2,(H,10,11)(H,13,14)(H,15,16)(H,17,18);;;;/q;4*+1/t2-,4-,5?;;;;/m0..../s1
InChIKeyDTXLBRAVKYTGFE-HKFDIQDYSA-N
MW357.13 g/mol
LogP-14.58
Rot. Bonds8

About tetrasodium;(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid

tetrasodium;(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid (PubChem CID 91979684) has the molecular formula C8H11NNa4O9+4 and a molecular weight of 357.13 g/mol. Its IUPAC name is tetrasodium;(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid.

Molecular Properties

Compound Nametetrasodium;(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid
PubChem CID91979684
Molecular FormulaC8H11NNa4O9+4
Molecular Weight357.13 g/mol
Exact Mass357.00
IUPAC Nametetrasodium;(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid
SMILESO=C(O)C[C@H](N[C@H](C(=O)O)C(O)C(=O)O)C(=O)O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H11NO9.4Na/c10-3(11)1-2(6(13)14)9-4(7(15)16)5(12)8(17)18;;;;/h2,4-5,9,12H,1H2,(H,10,11)(H,13,14)(H,15,16)(H,17,18);;;;/q;4*+1/t2-,4-,5?;;;;/m0..../s1
InChIKeyDTXLBRAVKYTGFE-HKFDIQDYSA-N
XLogP-14.58
TPSA181.46 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.13
LogP ≤ 5-14.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid?
The IUPAC name of tetrasodium;(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid (CID 91979684) is tetrasodium;(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid.
What is the SMILES notation for tetrasodium;(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid?
The canonical SMILES for tetrasodium;(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid is O=C(O)C[C@H](N[C@H](C(=O)O)C(O)C(=O)O)C(=O)O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid?
The InChIKey is DTXLBRAVKYTGFE-HKFDIQDYSA-N. The full InChI is InChI=1S/C8H11NO9.4Na/c10-3(11)1-2(6(13)14)9-4(7(15)16)5(12)8(17)18;;;;/h2,4-5,9,12H,1H2,(H,10,11)(H,13,14)(H,15,16)(H,17,18);;;;/q;4*+1/t2-,4-,5?;;;;/m0..../s1.
What are the key properties of tetrasodium;(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid?
tetrasodium;(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid has a molecular weight of 357.13 g/mol, XLogP of -14.58, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid is sourced from PubChem (CID 91979684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).