(2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid

C8H14F3NO2 — CID 134423882

IUPAC(2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid
SMILESCCC(N(C)[C@@H](C)C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-4-6(8(9,10)11)12(3)5(2)7(13)14/h5-6H,4H2,1-3H3,(H,13,14)/t5-,6?/m0/s1
InChIKeyWAMZXACFJDBPGB-ZBHICJROSA-N
MW213.20 g/mol
LogP1.73
Rot. Bonds4

About (2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid

(2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid (PubChem CID 134423882) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is (2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid
PubChem CID134423882
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Name(2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid
SMILESCCC(N(C)[C@@H](C)C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-4-6(8(9,10)11)12(3)5(2)7(13)14/h5-6H,4H2,1-3H3,(H,13,14)/t5-,6?/m0/s1
InChIKeyWAMZXACFJDBPGB-ZBHICJROSA-N
XLogP1.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid (CID 134423882) is (2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid is CCC(N(C)[C@@H](C)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid?
The InChIKey is WAMZXACFJDBPGB-ZBHICJROSA-N. The full InChI is InChI=1S/C8H14F3NO2/c1-4-6(8(9,10)11)12(3)5(2)7(13)14/h5-6H,4H2,1-3H3,(H,13,14)/t5-,6?/m0/s1.
What are the key properties of (2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid?
(2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid has a molecular weight of 213.20 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid is sourced from PubChem (CID 134423882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).