2-[2-methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid

C10H14F3NO5 — CID 87845500

IUPAC2-[2-methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)CC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO5/c1-6(2)3-14(4-7(15)16)5-8(17)19-9(18)10(11,12)13/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyGSXAMACSRHKQPY-UHFFFAOYSA-N
MW285.22 g/mol
LogP0.66
Rot. Bonds6

About 2-[2-methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid

2-[2-methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid (PubChem CID 87845500) has the molecular formula C10H14F3NO5 and a molecular weight of 285.22 g/mol. Its IUPAC name is 2-[2-methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid
PubChem CID87845500
Molecular FormulaC10H14F3NO5
Molecular Weight285.22 g/mol
Exact Mass285.08
IUPAC Name2-[2-methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)CC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO5/c1-6(2)3-14(4-7(15)16)5-8(17)19-9(18)10(11,12)13/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyGSXAMACSRHKQPY-UHFFFAOYSA-N
XLogP0.66
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid (CID 87845500) is 2-[2-methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid is CC(C)CN(CC(=O)O)CC(=O)OC(=O)C(F)(F)F.
What is the InChIKey of 2-[2-methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid?
The InChIKey is GSXAMACSRHKQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO5/c1-6(2)3-14(4-7(15)16)5-8(17)19-9(18)10(11,12)13/h6H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid?
2-[2-methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid has a molecular weight of 285.22 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid is sourced from PubChem (CID 87845500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).