disodium;3-[2-carboxylatoethyl(hydroxy)amino]propanoate

C6H9NNa2O5 — CID 20793610

IUPACdisodium;3-[2-carboxylatoethyl(hydroxy)amino]propanoate
SMILESO=C([O-])CCN(O)CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H11NO5.2Na/c8-5(9)1-3-7(12)4-2-6(10)11;;/h12H,1-4H2,(H,8,9)(H,10,11);;/q;2*+1/p-2
InChIKeyUPLJGNBSSLVJNU-UHFFFAOYSA-L
MW221.12 g/mol
LogP-9.03
Rot. Bonds6

About disodium;3-[2-carboxylatoethyl(hydroxy)amino]propanoate

disodium;3-[2-carboxylatoethyl(hydroxy)amino]propanoate (PubChem CID 20793610) has the molecular formula C6H9NNa2O5 and a molecular weight of 221.12 g/mol. Its IUPAC name is disodium;3-[2-carboxylatoethyl(hydroxy)amino]propanoate.

Molecular Properties

Compound Namedisodium;3-[2-carboxylatoethyl(hydroxy)amino]propanoate
PubChem CID20793610
Molecular FormulaC6H9NNa2O5
Molecular Weight221.12 g/mol
Exact Mass221.03
IUPAC Namedisodium;3-[2-carboxylatoethyl(hydroxy)amino]propanoate
SMILESO=C([O-])CCN(O)CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H11NO5.2Na/c8-5(9)1-3-7(12)4-2-6(10)11;;/h12H,1-4H2,(H,8,9)(H,10,11);;/q;2*+1/p-2
InChIKeyUPLJGNBSSLVJNU-UHFFFAOYSA-L
XLogP-9.03
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.12
LogP ≤ 5-9.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[2-carboxylatoethyl(hydroxy)amino]propanoate?
The IUPAC name of disodium;3-[2-carboxylatoethyl(hydroxy)amino]propanoate (CID 20793610) is disodium;3-[2-carboxylatoethyl(hydroxy)amino]propanoate.
What is the SMILES notation for disodium;3-[2-carboxylatoethyl(hydroxy)amino]propanoate?
The canonical SMILES for disodium;3-[2-carboxylatoethyl(hydroxy)amino]propanoate is O=C([O-])CCN(O)CCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-[2-carboxylatoethyl(hydroxy)amino]propanoate?
The InChIKey is UPLJGNBSSLVJNU-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H11NO5.2Na/c8-5(9)1-3-7(12)4-2-6(10)11;;/h12H,1-4H2,(H,8,9)(H,10,11);;/q;2*+1/p-2.
What are the key properties of disodium;3-[2-carboxylatoethyl(hydroxy)amino]propanoate?
disodium;3-[2-carboxylatoethyl(hydroxy)amino]propanoate has a molecular weight of 221.12 g/mol, XLogP of -9.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[2-carboxylatoethyl(hydroxy)amino]propanoate is sourced from PubChem (CID 20793610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).