(2S)-4-amino-2-[tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]-4-oxobutanoic acid

C12H17F3N2O4 — CID 22881917

IUPAC(2S)-4-amino-2-[tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]-4-oxobutanoic acid
SMILESCC(C)(C)N(C(=O)CC(F)=C(F)F)[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H17F3N2O4/c1-12(2,3)17(7(11(20)21)5-8(16)18)9(19)4-6(13)10(14)15/h7H,4-5H2,1-3H3,(H2,16,18)(H,20,21)/t7-/m0/s1
InChIKeyCAWPPCUMOUDANZ-ZETCQYMHSA-N
MW310.27 g/mol
LogP1.41
Rot. Bonds6

About (2S)-4-amino-2-[tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]-4-oxobutanoic acid

(2S)-4-amino-2-[tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]-4-oxobutanoic acid (PubChem CID 22881917) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is (2S)-4-amino-2-[tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]-4-oxobutanoic acid
PubChem CID22881917
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name(2S)-4-amino-2-[tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]-4-oxobutanoic acid
SMILESCC(C)(C)N(C(=O)CC(F)=C(F)F)[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H17F3N2O4/c1-12(2,3)17(7(11(20)21)5-8(16)18)9(19)4-6(13)10(14)15/h7H,4-5H2,1-3H3,(H2,16,18)(H,20,21)/t7-/m0/s1
InChIKeyCAWPPCUMOUDANZ-ZETCQYMHSA-N
XLogP1.41
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]-4-oxobutanoic acid (CID 22881917) is (2S)-4-amino-2-[tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]-4-oxobutanoic acid is CC(C)(C)N(C(=O)CC(F)=C(F)F)[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]-4-oxobutanoic acid?
The InChIKey is CAWPPCUMOUDANZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-12(2,3)17(7(11(20)21)5-8(16)18)9(19)4-6(13)10(14)15/h7H,4-5H2,1-3H3,(H2,16,18)(H,20,21)/t7-/m0/s1.
What are the key properties of (2S)-4-amino-2-[tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]-4-oxobutanoic acid has a molecular weight of 310.27 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[tert-butyl(3,4,4-trifluorobut-3-enoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 22881917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).