2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid

C11H17N3O4 — CID 76518935

IUPAC2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid
SMILESCC(C)(C)OC(=O)C(N)(Cn1cccn1)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-10(2,3)18-9(17)11(12,8(15)16)7-14-6-4-5-13-14/h4-6H,7,12H2,1-3H3,(H,15,16)
InChIKeyGDSRPUFELRSNLI-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.01
Rot. Bonds4

About 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid

2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid (PubChem CID 76518935) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid
PubChem CID76518935
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid
SMILESCC(C)(C)OC(=O)C(N)(Cn1cccn1)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-10(2,3)18-9(17)11(12,8(15)16)7-14-6-4-5-13-14/h4-6H,7,12H2,1-3H3,(H,15,16)
InChIKeyGDSRPUFELRSNLI-UHFFFAOYSA-N
XLogP0.01
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid?
The IUPAC name of 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid (CID 76518935) is 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid.
What is the SMILES notation for 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid?
The canonical SMILES for 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid is CC(C)(C)OC(=O)C(N)(Cn1cccn1)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid?
The InChIKey is GDSRPUFELRSNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-10(2,3)18-9(17)11(12,8(15)16)7-14-6-4-5-13-14/h4-6H,7,12H2,1-3H3,(H,15,16).
What are the key properties of 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid?
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid is sourced from PubChem (CID 76518935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).