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

C20H36N6O12 — CID 135234416

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

2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(hydroxyamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 135234416) has the molecular formula C20H36N6O12 and a molecular weight of 552.54 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(hydroxyamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(hydroxyamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 135234416
• Molecular Formula: C20H36N6O12
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.24
• IUPAC Name: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(hydroxyamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCNO)CC(=O)O)CCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C20H36N6O12/c27-15(21-1-2-22-38)9-25(12-18(32)33)7-5-23(10-16(28)29)3-4-24(11-17(30)31)6-8-26(13-19(34)35)14-20(36)37/h22,38H,1-14H2,(H,21,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)
• InChIKey: ULCHXKSXNQFXBP-UHFFFAOYSA-N
• XLogP: -4.29
• TPSA: 260.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	-4.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(hydroxyamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(hydroxyamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 135234416) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(hydroxyamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(hydroxyamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(hydroxyamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCNO)CC(=O)O)CCN(CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(hydroxyamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The InChIKey is ULCHXKSXNQFXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O12/c27-15(21-1-2-22-38)9-25(12-18(32)33)7-5-23(10-16(28)29)3-4-24(11-17(30)31)6-8-26(13-19(34)35)14-20(36)37/h22,38H,1-14H2,(H,21,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37).

What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(hydroxyamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(hydroxyamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 552.54 g/mol, XLogP of -4.29, 24 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(hydroxyamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 135234416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).