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

C19H32N4O11 — CID 59294080

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]ethyl]amino]acetic acid
SMILESCC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C19H32N4O11/c1-14(24)8-20(4-6-22(10-16(27)28)11-17(29)30)2-3-21(9-15(25)26)5-7-23(12-18(31)32)13-19(33)34/h2-13H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyJBZIGMZAYWISPB-UHFFFAOYSA-N
MW492.48 g/mol
LogP-2.79
Rot. Bonds21

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

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]ethyl]amino]acetic acid (PubChem CID 59294080) has the molecular formula C19H32N4O11 and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]ethyl]amino]acetic acid
PubChem CID59294080
Molecular FormulaC19H32N4O11
Molecular Weight492.48 g/mol
Exact Mass492.21
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]ethyl]amino]acetic acid
SMILESCC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C19H32N4O11/c1-14(24)8-20(4-6-22(10-16(27)28)11-17(29)30)2-3-21(9-15(25)26)5-7-23(12-18(31)32)13-19(33)34/h2-13H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyJBZIGMZAYWISPB-UHFFFAOYSA-N
XLogP-2.79
TPSA216.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 5-2.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]ethyl]amino]acetic acid (CID 59294080) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]ethyl]amino]acetic acid is CC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]ethyl]amino]acetic acid?
The InChIKey is JBZIGMZAYWISPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O11/c1-14(24)8-20(4-6-22(10-16(27)28)11-17(29)30)2-3-21(9-15(25)26)5-7-23(12-18(31)32)13-19(33)34/h2-13H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]ethyl]amino]acetic acid has a molecular weight of 492.48 g/mol, XLogP of -2.79, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxopropyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 59294080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).