2-[[2-[bis(carboxymethyl)amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-(carboxymethyl)amino]acetic acid

C18H24N4O9S2 — CID 10368826

IUPAC2-[[2-[bis(carboxymethyl)amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)CC(C(=O)NCCSSc1ccccn1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C18H24N4O9S2/c23-14(24)8-21(9-15(25)26)7-12(22(10-16(27)28)11-17(29)30)18(31)20-5-6-32-33-13-3-1-2-4-19-13/h1-4,12H,5-11H2,(H,20,31)(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyXLTWLTTVHQZUGS-UHFFFAOYSA-N
MW504.54 g/mol
LogP-0.75
Rot. Bonds17

About 2-[[2-[bis(carboxymethyl)amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-(carboxymethyl)amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-(carboxymethyl)amino]acetic acid (PubChem CID 10368826) has the molecular formula C18H24N4O9S2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis(carboxymethyl)amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-(carboxymethyl)amino]acetic acid
PubChem CID10368826
Molecular FormulaC18H24N4O9S2
Molecular Weight504.54 g/mol
Exact Mass504.10
IUPAC Name2-[[2-[bis(carboxymethyl)amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)CC(C(=O)NCCSSc1ccccn1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C18H24N4O9S2/c23-14(24)8-21(9-15(25)26)7-12(22(10-16(27)28)11-17(29)30)18(31)20-5-6-32-33-13-3-1-2-4-19-13/h1-4,12H,5-11H2,(H,20,31)(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyXLTWLTTVHQZUGS-UHFFFAOYSA-N
XLogP-0.75
TPSA197.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-(carboxymethyl)amino]acetic acid (CID 10368826) is 2-[[2-[bis(carboxymethyl)amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)CC(C(=O)NCCSSc1ccccn1)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is XLTWLTTVHQZUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O9S2/c23-14(24)8-21(9-15(25)26)7-12(22(10-16(27)28)11-17(29)30)18(31)20-5-6-32-33-13-3-1-2-4-19-13/h1-4,12H,5-11H2,(H,20,31)(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-(carboxymethyl)amino]acetic acid?
2-[[2-[bis(carboxymethyl)amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 504.54 g/mol, XLogP of -0.75, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxymethyl)amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 10368826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).