2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid

C16H22N4O9S — CID 11048561

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C16H22N4O9S/c17-30(28,29)12-4-2-1-3-11(12)18-13(21)7-19(8-14(22)23)5-6-20(9-15(24)25)10-16(26)27/h1-4H,5-10H2,(H,18,21)(H,22,23)(H,24,25)(H,26,27)(H2,17,28,29)
InChIKeyZTPWMQJROAZXLQ-UHFFFAOYSA-N
MW446.44 g/mol
LogP-1.87
Rot. Bonds13

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid (PubChem CID 11048561) has the molecular formula C16H22N4O9S and a molecular weight of 446.44 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid
PubChem CID11048561
Molecular FormulaC16H22N4O9S
Molecular Weight446.44 g/mol
Exact Mass446.11
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C16H22N4O9S/c17-30(28,29)12-4-2-1-3-11(12)18-13(21)7-19(8-14(22)23)5-6-20(9-15(24)25)10-16(26)27/h1-4H,5-10H2,(H,18,21)(H,22,23)(H,24,25)(H,26,27)(H2,17,28,29)
InChIKeyZTPWMQJROAZXLQ-UHFFFAOYSA-N
XLogP-1.87
TPSA207.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 5-1.87
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-sulfamoylanilino)ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid (CID 11048561) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid is NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid?
The InChIKey is ZTPWMQJROAZXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O9S/c17-30(28,29)12-4-2-1-3-11(12)18-13(21)7-19(8-14(22)23)5-6-20(9-15(24)25)10-16(26)27/h1-4H,5-10H2,(H,18,21)(H,22,23)(H,24,25)(H,26,27)(H2,17,28,29).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]acetic acid has a molecular weight of 446.44 g/mol, XLogP of -1.87, 13 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-sulfamoylanilino)ethyl]amino]acetic acid is sourced from PubChem (CID 11048561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).