(2S)-2-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid

C9H14F3NO3 — CID 175750220

IUPAC(2S)-2-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C9H14F3NO3/c1-5(6(14)15)13(8(2,3)4)7(16)9(10,11)12/h5H,1-4H3,(H,14,15)/t5-/m0/s1
InChIKeyFJOQOLGLLLNQQX-YFKPBYRVSA-N
MW241.21 g/mol
LogP1.65
Rot. Bonds2

About (2S)-2-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid

(2S)-2-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 175750220) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is (2S)-2-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID175750220
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name(2S)-2-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C9H14F3NO3/c1-5(6(14)15)13(8(2,3)4)7(16)9(10,11)12/h5H,1-4H3,(H,14,15)/t5-/m0/s1
InChIKeyFJOQOLGLLLNQQX-YFKPBYRVSA-N
XLogP1.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-(N-methylacetamido)propanoic acid
CID 23279431
N-Acetyl-N-methyl-L-alanine
CID 13094160
2-Methyl-2-[methyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 61343842
2-Oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 61607477
2-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 62626751
2-[Tert-butyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79269471
(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid
CID 87382971
2-[Tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]acetic acid
CID 88326978
(2S)-2-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 94520530
2-(2,2-Dimethylpropanoylamino)-3,3,3-trifluoropropanoic acid
CID 130192301
(2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid
CID 134423882
(2S)-2-[acetyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 141046554

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 175750220) is (2S)-2-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is C[C@@H](C(=O)O)N(C(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of (2S)-2-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is FJOQOLGLLLNQQX-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-5(6(14)15)13(8(2,3)4)7(16)9(10,11)12/h5H,1-4H3,(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-2-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
(2S)-2-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 175750220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).