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

C20H29N5O11S — CID 11028005

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C20H29N5O11S/c21-37(35,36)15-4-2-1-3-14(15)22-16(26)9-24(11-18(29)30)7-5-23(10-17(27)28)6-8-25(12-19(31)32)13-20(33)34/h1-4H,5-13H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H2,21,35,36)
InChIKeyXLUJNNWFCWZEFT-UHFFFAOYSA-N
MW547.54 g/mol
LogP-2.48
Rot. Bonds18

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

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]ethyl]amino]acetic acid (PubChem CID 11028005) has the molecular formula C20H29N5O11S and a molecular weight of 547.54 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]ethyl]amino]acetic acid
PubChem CID11028005
Molecular FormulaC20H29N5O11S
Molecular Weight547.54 g/mol
Exact Mass547.16
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C20H29N5O11S/c21-37(35,36)15-4-2-1-3-14(15)22-16(26)9-24(11-18(29)30)7-5-23(10-17(27)28)6-8-25(12-19(31)32)13-20(33)34/h1-4H,5-13H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H2,21,35,36)
InChIKeyXLUJNNWFCWZEFT-UHFFFAOYSA-N
XLogP-2.48
TPSA248.18 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 5-2.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]ethyl]amino]acetic acid (CID 11028005) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]ethyl]amino]acetic acid is NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]ethyl]amino]acetic acid?
The InChIKey is XLUJNNWFCWZEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O11S/c21-37(35,36)15-4-2-1-3-14(15)22-16(26)9-24(11-18(29)30)7-5-23(10-17(27)28)6-8-25(12-19(31)32)13-20(33)34/h1-4H,5-13H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H2,21,35,36).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 547.54 g/mol, XLogP of -2.48, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-sulfamoylanilino)ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 11028005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).