2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid

C18H26N4O9S — CID 10961747

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C18H26N4O9S/c19-32(30,31)14-3-1-13(2-4-14)5-6-20-15(23)9-21(10-16(24)25)7-8-22(11-17(26)27)12-18(28)29/h1-4H,5-12H2,(H,20,23)(H,24,25)(H,26,27)(H,28,29)(H2,19,30,31)
InChIKeyMDRUXUQQXNFEGJ-UHFFFAOYSA-N
MW474.49 g/mol
LogP-2.15
Rot. Bonds15

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid (PubChem CID 10961747) has the molecular formula C18H26N4O9S and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid
PubChem CID10961747
Molecular FormulaC18H26N4O9S
Molecular Weight474.49 g/mol
Exact Mass474.14
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C18H26N4O9S/c19-32(30,31)14-3-1-13(2-4-14)5-6-20-15(23)9-21(10-16(24)25)7-8-22(11-17(26)27)12-18(28)29/h1-4H,5-12H2,(H,20,23)(H,24,25)(H,26,27)(H,28,29)(H2,19,30,31)
InChIKeyMDRUXUQQXNFEGJ-UHFFFAOYSA-N
XLogP-2.15
TPSA207.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 5-2.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid (CID 10961747) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid is NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid?
The InChIKey is MDRUXUQQXNFEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O9S/c19-32(30,31)14-3-1-13(2-4-14)5-6-20-15(23)9-21(10-16(24)25)7-8-22(11-17(26)27)12-18(28)29/h1-4H,5-12H2,(H,20,23)(H,24,25)(H,26,27)(H,28,29)(H2,19,30,31).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid has a molecular weight of 474.49 g/mol, XLogP of -2.15, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 10961747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).