2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid

C10H13NO5 — CID 90778054

IUPAC2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid
SMILESCC(C)Oc1c(NC(C)C(=O)O)c(=O)c1=O
InChIInChI=1S/C10H13NO5/c1-4(2)16-9-6(7(12)8(9)13)11-5(3)10(14)15/h4-5,11H,1-3H3,(H,14,15)
InChIKeyLIRKIELMFSZDHS-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.05
Rot. Bonds5

About 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid

2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid (PubChem CID 90778054) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid
PubChem CID90778054
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid
SMILESCC(C)Oc1c(NC(C)C(=O)O)c(=O)c1=O
InChIInChI=1S/C10H13NO5/c1-4(2)16-9-6(7(12)8(9)13)11-5(3)10(14)15/h4-5,11H,1-3H3,(H,14,15)
InChIKeyLIRKIELMFSZDHS-UHFFFAOYSA-N
XLogP-0.05
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
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-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid?
The IUPAC name of 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid (CID 90778054) is 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid?
The canonical SMILES for 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid is CC(C)Oc1c(NC(C)C(=O)O)c(=O)c1=O.
What is the InChIKey of 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid?
The InChIKey is LIRKIELMFSZDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-4(2)16-9-6(7(12)8(9)13)11-5(3)10(14)15/h4-5,11H,1-3H3,(H,14,15).
What are the key properties of 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid?
2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid is sourced from PubChem (CID 90778054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).