2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]acetic acid

C17H19NO5 — CID 87393189

IUPAC2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]acetic acid
SMILESCC(C)(C)Oc1c(N(CC(=O)O)Cc2ccccc2)c(=O)c1=O
InChIInChI=1S/C17H19NO5/c1-17(2,3)23-16-13(14(21)15(16)22)18(10-12(19)20)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,19,20)
InChIKeyXVXOUJZUXBRILC-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.55
Rot. Bonds6

About 2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]acetic acid

2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]acetic acid (PubChem CID 87393189) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]acetic acid
PubChem CID87393189
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]acetic acid
SMILESCC(C)(C)Oc1c(N(CC(=O)O)Cc2ccccc2)c(=O)c1=O
InChIInChI=1S/C17H19NO5/c1-17(2,3)23-16-13(14(21)15(16)22)18(10-12(19)20)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,19,20)
InChIKeyXVXOUJZUXBRILC-UHFFFAOYSA-N
XLogP1.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]acetic acid (CID 87393189) is 2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]acetic acid is CC(C)(C)Oc1c(N(CC(=O)O)Cc2ccccc2)c(=O)c1=O.
What is the InChIKey of 2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]acetic acid?
The InChIKey is XVXOUJZUXBRILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-17(2,3)23-16-13(14(21)15(16)22)18(10-12(19)20)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]acetic acid?
2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]acetic acid has a molecular weight of 317.34 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]acetic acid is sourced from PubChem (CID 87393189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).