2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid

C17H17NO6 — CID 91339390

IUPAC2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)c2cccc(C3CCOCC3)c2C1=O
InChIInChI=1S/C17H17NO6/c19-12(20)8-18-17(23)14-15(21)11-3-1-2-10(13(11)16(14)22)9-4-6-24-7-5-9/h1-3,9,14H,4-8H2,(H,18,23)(H,19,20)
InChIKeyATTCKSAXUVHZTG-UHFFFAOYSA-N
MW331.32 g/mol
LogP0.78
Rot. Bonds4

About 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid

2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid (PubChem CID 91339390) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid
PubChem CID91339390
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)c2cccc(C3CCOCC3)c2C1=O
InChIInChI=1S/C17H17NO6/c19-12(20)8-18-17(23)14-15(21)11-3-1-2-10(13(11)16(14)22)9-4-6-24-7-5-9/h1-3,9,14H,4-8H2,(H,18,23)(H,19,20)
InChIKeyATTCKSAXUVHZTG-UHFFFAOYSA-N
XLogP0.78
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', '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-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid (CID 91339390) is 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)c2cccc(C3CCOCC3)c2C1=O.
What is the InChIKey of 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid?
The InChIKey is ATTCKSAXUVHZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c19-12(20)8-18-17(23)14-15(21)11-3-1-2-10(13(11)16(14)22)9-4-6-24-7-5-9/h1-3,9,14H,4-8H2,(H,18,23)(H,19,20).
What are the key properties of 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid?
2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid has a molecular weight of 331.32 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 91339390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).