2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-ynylamino]acetic acid

C9H11F3N2O3 — CID 79811826

IUPAC2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C9H11F3N2O3/c1-3-4-14(5-6(15)16)7(17)8(2,13)9(10,11)12/h1H,4-5,13H2,2H3,(H,15,16)
InChIKeyIMKGMBBPMDXAOC-UHFFFAOYSA-N
MW252.19 g/mol
LogP-0.19
Rot. Bonds4

About 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-ynylamino]acetic acid

2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-ynylamino]acetic acid (PubChem CID 79811826) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-ynylamino]acetic acid
PubChem CID79811826
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C9H11F3N2O3/c1-3-4-14(5-6(15)16)7(17)8(2,13)9(10,11)12/h1H,4-5,13H2,2H3,(H,15,16)
InChIKeyIMKGMBBPMDXAOC-UHFFFAOYSA-N
XLogP-0.19
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-ynylamino]acetic acid (CID 79811826) is 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-ynylamino]acetic acid?
The InChIKey is IMKGMBBPMDXAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-3-4-14(5-6(15)16)7(17)8(2,13)9(10,11)12/h1H,4-5,13H2,2H3,(H,15,16).
What are the key properties of 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-ynylamino]acetic acid?
2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-ynylamino]acetic acid has a molecular weight of 252.19 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79811826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).