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

C20H32N4O16 — CID 21226585

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/2C10H16N2O8/c2*13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h2*1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyZYVAQZSGKALVEU-UHFFFAOYSA-N
MW584.49 g/mol
LogP-4.14
Rot. Bonds22

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

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 21226585) has the molecular formula C20H32N4O16 and a molecular weight of 584.49 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
PubChem CID21226585
Molecular FormulaC20H32N4O16
Molecular Weight584.49 g/mol
Exact Mass584.18
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/2C10H16N2O8/c2*13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h2*1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyZYVAQZSGKALVEU-UHFFFAOYSA-N
XLogP-4.14
TPSA311.36 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.49
LogP ≤ 5-4.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid (CID 21226585) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The InChIKey is ZYVAQZSGKALVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16N2O8/c2*13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h2*1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 584.49 g/mol, XLogP of -4.14, 22 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 21226585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).