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

C20H35N5O10 — CID 90452505

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

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(prop-1-en-2-yloxymethylamino)ethylamino]ethyl]amino]ethyl]amino]acetic acid (PubChem CID 90452505) has the molecular formula C20H35N5O10 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(prop-1-en-2-yloxymethylamino)ethylamino]ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(prop-1-en-2-yloxymethylamino)ethylamino]ethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 90452505
• Molecular Formula: C20H35N5O10
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.24
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(prop-1-en-2-yloxymethylamino)ethylamino]ethyl]amino]ethyl]amino]acetic acid
• SMILES: C=C(C)OCNCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C20H35N5O10/c1-15(2)35-14-21-3-4-22-16(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/h21H,1,3-14H2,2H3,(H,22,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)
• InChIKey: ZWFVTDMHCVSVFZ-UHFFFAOYSA-N
• XLogP: -2.56
• TPSA: 209.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(prop-1-en-2-yloxymethylamino)ethylamino]ethyl]amino]ethyl]amino]acetic acid (CID 90452505) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(prop-1-en-2-yloxymethylamino)ethylamino]ethyl]amino]ethyl]amino]acetic acid.

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

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(prop-1-en-2-yloxymethylamino)ethylamino]ethyl]amino]ethyl]amino]acetic acid is C=C(C)OCNCCNC(=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-(prop-1-en-2-yloxymethylamino)ethylamino]ethyl]amino]ethyl]amino]acetic acid?

The InChIKey is ZWFVTDMHCVSVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O10/c1-15(2)35-14-21-3-4-22-16(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/h21H,1,3-14H2,2H3,(H,22,26)(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-[carboxymethyl-[2-oxo-2-[2-(prop-1-en-2-yloxymethylamino)ethylamino]ethyl]amino]ethyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(prop-1-en-2-yloxymethylamino)ethylamino]ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 505.53 g/mol, XLogP of -2.56, 22 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-(prop-1-en-2-yloxymethylamino)ethylamino]ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 90452505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).