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

C17H24N4O7S2 — CID 5173732

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NCCSSc1ccccn1)CC(=O)O
InChIInChI=1S/C17H24N4O7S2/c22-13(18-5-8-29-30-14-3-1-2-4-19-14)9-20(10-15(23)24)6-7-21(11-16(25)26)12-17(27)28/h1-4H,5-12H2,(H,18,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyNBUUZMAGWSBIBL-UHFFFAOYSA-N
MW460.53 g/mol
LogP-0.20
Rot. Bonds16

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

2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]acetic acid (PubChem CID 5173732) has the molecular formula C17H24N4O7S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]acetic acid
PubChem CID5173732
Molecular FormulaC17H24N4O7S2
Molecular Weight460.53 g/mol
Exact Mass460.11
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NCCSSc1ccccn1)CC(=O)O
InChIInChI=1S/C17H24N4O7S2/c22-13(18-5-8-29-30-14-3-1-2-4-19-14)9-20(10-15(23)24)6-7-21(11-16(25)26)12-17(27)28/h1-4H,5-12H2,(H,18,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyNBUUZMAGWSBIBL-UHFFFAOYSA-N
XLogP-0.20
TPSA160.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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]ethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]acetic acid (CID 5173732) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCSSc1ccccn1)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]acetic acid?
The InChIKey is NBUUZMAGWSBIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O7S2/c22-13(18-5-8-29-30-14-3-1-2-4-19-14)9-20(10-15(23)24)6-7-21(11-16(25)26)12-17(27)28/h1-4H,5-12H2,(H,18,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]acetic acid has a molecular weight of 460.53 g/mol, XLogP of -0.20, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 5173732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).