(2S)-3,3,3-trifluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C6H5F6NO3 — CID 21138789

IUPAC(2S)-3,3,3-trifluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC[C@](NC(=O)C(F)(F)F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H5F6NO3/c1-4(3(15)16,6(10,11)12)13-2(14)5(7,8)9/h1H3,(H,13,14)(H,15,16)/t4-/m0/s1
InChIKeyMJIZFFIAUNQIMQ-BYPYZUCNSA-N
MW253.10 g/mol
LogP1.07
Rot. Bonds2

About (2S)-3,3,3-trifluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

(2S)-3,3,3-trifluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 21138789) has the molecular formula C6H5F6NO3 and a molecular weight of 253.10 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID21138789
Molecular FormulaC6H5F6NO3
Molecular Weight253.10 g/mol
Exact Mass253.02
IUPAC Name(2S)-3,3,3-trifluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC[C@](NC(=O)C(F)(F)F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H5F6NO3/c1-4(3(15)16,6(10,11)12)13-2(14)5(7,8)9/h1H3,(H,13,14)(H,15,16)/t4-/m0/s1
InChIKeyMJIZFFIAUNQIMQ-BYPYZUCNSA-N
XLogP1.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of (2S)-3,3,3-trifluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 21138789) is (2S)-3,3,3-trifluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is C[C@](NC(=O)C(F)(F)F)(C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is MJIZFFIAUNQIMQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H5F6NO3/c1-4(3(15)16,6(10,11)12)13-2(14)5(7,8)9/h1H3,(H,13,14)(H,15,16)/t4-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
(2S)-3,3,3-trifluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 253.10 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 21138789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).