tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate

C22H39F3N2O5 — CID 101449719

IUPACtert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate
SMILESCC(C)[C@H](NCC(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C22H39F3N2O5/c1-12(2)15(18(29)31-20(5,6)7)26-11-14(22(23,24)25)17(28)27-16(13(3)4)19(30)32-21(8,9)10/h12-16,26H,11H2,1-10H3,(H,27,28)/t14?,15-,16-/m0/s1
InChIKeyFTBYJRHQYSKSCC-YVZMLIKISA-N
MW468.56 g/mol
LogP3.60
Rot. Bonds9

About tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate

tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate (PubChem CID 101449719) has the molecular formula C22H39F3N2O5 and a molecular weight of 468.56 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate
PubChem CID101449719
Molecular FormulaC22H39F3N2O5
Molecular Weight468.56 g/mol
Exact Mass468.28
IUPAC Nametert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate
SMILESCC(C)[C@H](NCC(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C22H39F3N2O5/c1-12(2)15(18(29)31-20(5,6)7)26-11-14(22(23,24)25)17(28)27-16(13(3)4)19(30)32-21(8,9)10/h12-16,26H,11H2,1-10H3,(H,27,28)/t14?,15-,16-/m0/s1
InChIKeyFTBYJRHQYSKSCC-YVZMLIKISA-N
XLogP3.60
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate (CID 101449719) is tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate is CC(C)[C@H](NCC(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate?
The InChIKey is FTBYJRHQYSKSCC-YVZMLIKISA-N. The full InChI is InChI=1S/C22H39F3N2O5/c1-12(2)15(18(29)31-20(5,6)7)26-11-14(22(23,24)25)17(28)27-16(13(3)4)19(30)32-21(8,9)10/h12-16,26H,11H2,1-10H3,(H,27,28)/t14?,15-,16-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate?
tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate has a molecular weight of 468.56 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate is sourced from PubChem (CID 101449719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).