2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid

C10H15F3N2O5S — CID 79792118

IUPAC2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC(N)(C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C10H15F3N2O5S/c1-9(14,10(11,12)13)8(18)15(4-7(16)17)6-2-3-21(19,20)5-6/h6H,2-5,14H2,1H3,(H,16,17)
InChIKeyUNDDGALNKVLIGU-UHFFFAOYSA-N
MW332.30 g/mol
LogP-0.63
Rot. Bonds4

About 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 79792118) has the molecular formula C10H15F3N2O5S and a molecular weight of 332.30 g/mol. Its IUPAC name is 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID79792118
Molecular FormulaC10H15F3N2O5S
Molecular Weight332.30 g/mol
Exact Mass332.07
IUPAC Name2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC(N)(C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C10H15F3N2O5S/c1-9(14,10(11,12)13)8(18)15(4-7(16)17)6-2-3-21(19,20)5-6/h6H,2-5,14H2,1H3,(H,16,17)
InChIKeyUNDDGALNKVLIGU-UHFFFAOYSA-N
XLogP-0.63
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 79792118) is 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is CC(N)(C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1)C(F)(F)F.
What is the InChIKey of 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is UNDDGALNKVLIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O5S/c1-9(14,10(11,12)13)8(18)15(4-7(16)17)6-2-3-21(19,20)5-6/h6H,2-5,14H2,1H3,(H,16,17).
What are the key properties of 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 332.30 g/mol, XLogP of -0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 79792118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).