(2S,3S)-2-acetamido-4,4,4-trifluoro-3-methylbutanoic acid

C7H10F3NO3 — CID 23236611

IUPAC(2S,3S)-2-acetamido-4,4,4-trifluoro-3-methylbutanoic acid
SMILESCC(=O)N[C@H](C(=O)O)[C@H](C)C(F)(F)F
InChIInChI=1S/C7H10F3NO3/c1-3(7(8,9)10)5(6(13)14)11-4(2)12/h3,5H,1-2H3,(H,11,12)(H,13,14)/t3-,5-/m0/s1
InChIKeyRGVWXZQVQWBUTI-UCORVYFPSA-N
MW213.15 g/mol
LogP0.77
Rot. Bonds3

About (2S,3S)-2-acetamido-4,4,4-trifluoro-3-methylbutanoic acid

(2S,3S)-2-acetamido-4,4,4-trifluoro-3-methylbutanoic acid (PubChem CID 23236611) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is (2S,3S)-2-acetamido-4,4,4-trifluoro-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-acetamido-4,4,4-trifluoro-3-methylbutanoic acid
PubChem CID23236611
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Name(2S,3S)-2-acetamido-4,4,4-trifluoro-3-methylbutanoic acid
SMILESCC(=O)N[C@H](C(=O)O)[C@H](C)C(F)(F)F
InChIInChI=1S/C7H10F3NO3/c1-3(7(8,9)10)5(6(13)14)11-4(2)12/h3,5H,1-2H3,(H,11,12)(H,13,14)/t3-,5-/m0/s1
InChIKeyRGVWXZQVQWBUTI-UCORVYFPSA-N
XLogP0.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Ala-Val
CID 96799
N-Acetyl-L-valine
CID 66789
Glycyl-L-valine
CID 2724807
N-acetyl-D-valine
CID 76475
Glycylvaline
CID 97417
N-Acetylvaline
CID 227752
2-(Acetylamino)butanoic acid
CID 306107
Gly-D-Val
CID 6994697
(2S)-3-methyl-2-(trifluoroacetamido)butanoic acid
CID 2755241
N-formyl-L-valine
CID 6950945
Formylvaline
CID 100123
DL-Ala-DL-Val
CID 137276

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-acetamido-4,4,4-trifluoro-3-methylbutanoic acid?
The IUPAC name of (2S,3S)-2-acetamido-4,4,4-trifluoro-3-methylbutanoic acid (CID 23236611) is (2S,3S)-2-acetamido-4,4,4-trifluoro-3-methylbutanoic acid.
What is the SMILES notation for (2S,3S)-2-acetamido-4,4,4-trifluoro-3-methylbutanoic acid?
The canonical SMILES for (2S,3S)-2-acetamido-4,4,4-trifluoro-3-methylbutanoic acid is CC(=O)N[C@H](C(=O)O)[C@H](C)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-acetamido-4,4,4-trifluoro-3-methylbutanoic acid?
The InChIKey is RGVWXZQVQWBUTI-UCORVYFPSA-N. The full InChI is InChI=1S/C7H10F3NO3/c1-3(7(8,9)10)5(6(13)14)11-4(2)12/h3,5H,1-2H3,(H,11,12)(H,13,14)/t3-,5-/m0/s1.
What are the key properties of (2S,3S)-2-acetamido-4,4,4-trifluoro-3-methylbutanoic acid?
(2S,3S)-2-acetamido-4,4,4-trifluoro-3-methylbutanoic acid has a molecular weight of 213.15 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-acetamido-4,4,4-trifluoro-3-methylbutanoic acid is sourced from PubChem (CID 23236611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).