2-[2-(carboxymethylamino)ethyl-(2-ethoxy-2-oxoethyl)amino]-4-(2,6-dioxomorpholin-4-yl)butanoic acid

C16H25N3O9 — CID 54255853

IUPAC2-[2-(carboxymethylamino)ethyl-(2-ethoxy-2-oxoethyl)amino]-4-(2,6-dioxomorpholin-4-yl)butanoic acid
SMILESCCOC(=O)CN(CCNCC(=O)O)C(CCN1CC(=O)OC(=O)C1)C(=O)O
InChIInChI=1S/C16H25N3O9/c1-2-27-13(22)10-19(6-4-17-7-12(20)21)11(16(25)26)3-5-18-8-14(23)28-15(24)9-18/h11,17H,2-10H2,1H3,(H,20,21)(H,25,26)
InChIKeyQZZXAWLSPHQXRY-UHFFFAOYSA-N
MW403.39 g/mol
LogP-2.25
Rot. Bonds13

About 2-[2-(carboxymethylamino)ethyl-(2-ethoxy-2-oxoethyl)amino]-4-(2,6-dioxomorpholin-4-yl)butanoic acid

2-[2-(carboxymethylamino)ethyl-(2-ethoxy-2-oxoethyl)amino]-4-(2,6-dioxomorpholin-4-yl)butanoic acid (PubChem CID 54255853) has the molecular formula C16H25N3O9 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-[2-(carboxymethylamino)ethyl-(2-ethoxy-2-oxoethyl)amino]-4-(2,6-dioxomorpholin-4-yl)butanoic acid.

Molecular Properties

Compound Name2-[2-(carboxymethylamino)ethyl-(2-ethoxy-2-oxoethyl)amino]-4-(2,6-dioxomorpholin-4-yl)butanoic acid
PubChem CID54255853
Molecular FormulaC16H25N3O9
Molecular Weight403.39 g/mol
Exact Mass403.16
IUPAC Name2-[2-(carboxymethylamino)ethyl-(2-ethoxy-2-oxoethyl)amino]-4-(2,6-dioxomorpholin-4-yl)butanoic acid
SMILESCCOC(=O)CN(CCNCC(=O)O)C(CCN1CC(=O)OC(=O)C1)C(=O)O
InChIInChI=1S/C16H25N3O9/c1-2-27-13(22)10-19(6-4-17-7-12(20)21)11(16(25)26)3-5-18-8-14(23)28-15(24)9-18/h11,17H,2-10H2,1H3,(H,20,21)(H,25,26)
InChIKeyQZZXAWLSPHQXRY-UHFFFAOYSA-N
XLogP-2.25
TPSA162.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 5-2.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethylamino)ethyl-(2-ethoxy-2-oxoethyl)amino]-4-(2,6-dioxomorpholin-4-yl)butanoic acid?
The IUPAC name of 2-[2-(carboxymethylamino)ethyl-(2-ethoxy-2-oxoethyl)amino]-4-(2,6-dioxomorpholin-4-yl)butanoic acid (CID 54255853) is 2-[2-(carboxymethylamino)ethyl-(2-ethoxy-2-oxoethyl)amino]-4-(2,6-dioxomorpholin-4-yl)butanoic acid.
What is the SMILES notation for 2-[2-(carboxymethylamino)ethyl-(2-ethoxy-2-oxoethyl)amino]-4-(2,6-dioxomorpholin-4-yl)butanoic acid?
The canonical SMILES for 2-[2-(carboxymethylamino)ethyl-(2-ethoxy-2-oxoethyl)amino]-4-(2,6-dioxomorpholin-4-yl)butanoic acid is CCOC(=O)CN(CCNCC(=O)O)C(CCN1CC(=O)OC(=O)C1)C(=O)O.
What is the InChIKey of 2-[2-(carboxymethylamino)ethyl-(2-ethoxy-2-oxoethyl)amino]-4-(2,6-dioxomorpholin-4-yl)butanoic acid?
The InChIKey is QZZXAWLSPHQXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O9/c1-2-27-13(22)10-19(6-4-17-7-12(20)21)11(16(25)26)3-5-18-8-14(23)28-15(24)9-18/h11,17H,2-10H2,1H3,(H,20,21)(H,25,26).
What are the key properties of 2-[2-(carboxymethylamino)ethyl-(2-ethoxy-2-oxoethyl)amino]-4-(2,6-dioxomorpholin-4-yl)butanoic acid?
2-[2-(carboxymethylamino)ethyl-(2-ethoxy-2-oxoethyl)amino]-4-(2,6-dioxomorpholin-4-yl)butanoic acid has a molecular weight of 403.39 g/mol, XLogP of -2.25, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethylamino)ethyl-(2-ethoxy-2-oxoethyl)amino]-4-(2,6-dioxomorpholin-4-yl)butanoic acid is sourced from PubChem (CID 54255853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).