2-[2-[carboxymethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl]amino]acetic acid

C24H41N3O10 — CID 163921908

About 2-[2-[carboxymethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[carboxymethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 163921908) has the molecular formula C24H41N3O10 and a molecular weight of 531.60 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[carboxymethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 163921908
• Molecular Formula: C24H41N3O10
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.28
• IUPAC Name: 2-[2-[carboxymethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: CCN(CCN(CCN(CC(=O)O)CC(=O)OC(=O)CC(C)C)CC(=O)O)CC(=O)OC(=O)CC(C)C
• InChI: InChI=1S/C24H41N3O10/c1-6-25(15-23(34)36-21(32)11-17(2)3)7-8-26(13-19(28)29)9-10-27(14-20(30)31)16-24(35)37-22(33)12-18(4)5/h17-18H,6-16H2,1-5H3,(H,28,29)(H,30,31)
• InChIKey: PODPOZDZEBAFLR-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 171.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[carboxymethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 163921908) is 2-[2-[carboxymethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[carboxymethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[carboxymethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl]amino]acetic acid is CCN(CCN(CCN(CC(=O)O)CC(=O)OC(=O)CC(C)C)CC(=O)O)CC(=O)OC(=O)CC(C)C.

What is the InChIKey of 2-[2-[carboxymethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl]amino]acetic acid?

The InChIKey is PODPOZDZEBAFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O10/c1-6-25(15-23(34)36-21(32)11-17(2)3)7-8-26(13-19(28)29)9-10-27(14-20(30)31)16-24(35)37-22(33)12-18(4)5/h17-18H,6-16H2,1-5H3,(H,28,29)(H,30,31).

What are the key properties of 2-[2-[carboxymethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl]amino]acetic acid?

2-[2-[carboxymethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 531.60 g/mol, XLogP of 0.31, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxymethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 163921908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).