2-[[2-(2,6-dioxomorpholin-4-yl)cyclohexyl]-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid

C18H25N3O8 — CID 163276128

IUPAC2-[[2-(2,6-dioxomorpholin-4-yl)cyclohexyl]-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN1CC(=O)OC(=O)C1)C1CCCCC1N1CC(=O)OC(=O)C1
InChIInChI=1S/C18H25N3O8/c22-14(23)7-20(6-5-19-8-15(24)28-16(25)9-19)12-3-1-2-4-13(12)21-10-17(26)29-18(27)11-21/h12-13H,1-11H2,(H,22,23)
InChIKeyJYGKUSRPAIEBPH-UHFFFAOYSA-N
MW411.41 g/mol
LogP-1.54
Rot. Bonds7

About 2-[[2-(2,6-dioxomorpholin-4-yl)cyclohexyl]-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid

2-[[2-(2,6-dioxomorpholin-4-yl)cyclohexyl]-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid (PubChem CID 163276128) has the molecular formula C18H25N3O8 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[[2-(2,6-dioxomorpholin-4-yl)cyclohexyl]-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2,6-dioxomorpholin-4-yl)cyclohexyl]-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid
PubChem CID163276128
Molecular FormulaC18H25N3O8
Molecular Weight411.41 g/mol
Exact Mass411.16
IUPAC Name2-[[2-(2,6-dioxomorpholin-4-yl)cyclohexyl]-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN1CC(=O)OC(=O)C1)C1CCCCC1N1CC(=O)OC(=O)C1
InChIInChI=1S/C18H25N3O8/c22-14(23)7-20(6-5-19-8-15(24)28-16(25)9-19)12-3-1-2-4-13(12)21-10-17(26)29-18(27)11-21/h12-13H,1-11H2,(H,22,23)
InChIKeyJYGKUSRPAIEBPH-UHFFFAOYSA-N
XLogP-1.54
TPSA133.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 5-1.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dioxomorpholin-4-yl)cyclohexyl]-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-(2,6-dioxomorpholin-4-yl)cyclohexyl]-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid (CID 163276128) is 2-[[2-(2,6-dioxomorpholin-4-yl)cyclohexyl]-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(2,6-dioxomorpholin-4-yl)cyclohexyl]-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(2,6-dioxomorpholin-4-yl)cyclohexyl]-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid is O=C(O)CN(CCN1CC(=O)OC(=O)C1)C1CCCCC1N1CC(=O)OC(=O)C1.
What is the InChIKey of 2-[[2-(2,6-dioxomorpholin-4-yl)cyclohexyl]-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid?
The InChIKey is JYGKUSRPAIEBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O8/c22-14(23)7-20(6-5-19-8-15(24)28-16(25)9-19)12-3-1-2-4-13(12)21-10-17(26)29-18(27)11-21/h12-13H,1-11H2,(H,22,23).
What are the key properties of 2-[[2-(2,6-dioxomorpholin-4-yl)cyclohexyl]-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid?
2-[[2-(2,6-dioxomorpholin-4-yl)cyclohexyl]-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid has a molecular weight of 411.41 g/mol, XLogP of -1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dioxomorpholin-4-yl)cyclohexyl]-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 163276128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).