2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxo-3-prop-1-en-2-yloxypropoxy)ethyl]amino]ethyl]amino]acetic acid

C20H31N3O12 — CID 144727350

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxo-3-prop-1-en-2-yloxypropoxy)ethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxo-3-prop-1-en-2-yloxypropoxy)ethyl]amino]ethyl]amino]acetic acid (PubChem CID 144727350) has the molecular formula C20H31N3O12 and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxo-3-prop-1-en-2-yloxypropoxy)ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxo-3-prop-1-en-2-yloxypropoxy)ethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 144727350
• Molecular Formula: C20H31N3O12
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.19
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxo-3-prop-1-en-2-yloxypropoxy)ethyl]amino]ethyl]amino]acetic acid
• SMILES: C=C(C)OC(=O)CCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C20H31N3O12/c1-14(2)35-19(32)3-8-34-20(33)13-23(12-18(30)31)7-5-21(9-15(24)25)4-6-22(10-16(26)27)11-17(28)29/h1,3-13H2,2H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31)
• InChIKey: CLMYCJHUHISONJ-UHFFFAOYSA-N
• XLogP: -1.76
• TPSA: 211.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxo-3-prop-1-en-2-yloxypropoxy)ethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxo-3-prop-1-en-2-yloxypropoxy)ethyl]amino]ethyl]amino]acetic acid (CID 144727350) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxo-3-prop-1-en-2-yloxypropoxy)ethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxo-3-prop-1-en-2-yloxypropoxy)ethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxo-3-prop-1-en-2-yloxypropoxy)ethyl]amino]ethyl]amino]acetic acid is C=C(C)OC(=O)CCOC(=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-(3-oxo-3-prop-1-en-2-yloxypropoxy)ethyl]amino]ethyl]amino]acetic acid?

The InChIKey is CLMYCJHUHISONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O12/c1-14(2)35-19(32)3-8-34-20(33)13-23(12-18(30)31)7-5-21(9-15(24)25)4-6-22(10-16(26)27)11-17(28)29/h1,3-13H2,2H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31).

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxo-3-prop-1-en-2-yloxypropoxy)ethyl]amino]ethyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxo-3-prop-1-en-2-yloxypropoxy)ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 505.48 g/mol, XLogP of -1.76, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxo-3-prop-1-en-2-yloxypropoxy)ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 144727350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).