tert-butyl (2S)-2-[[(2S)-2-(acetamidomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate

C15H25F3N2O4 — CID 42611715

IUPACtert-butyl (2S)-2-[[(2S)-2-(acetamidomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate
SMILESCC(=O)NCC(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C15H25F3N2O4/c1-8(2)11(13(23)24-14(4,5)6)20-12(22)10(15(16,17)18)7-19-9(3)21/h8,10-11H,7H2,1-6H3,(H,19,21)(H,20,22)/t10?,11-/m0/s1
InChIKeyGYBNFEBZJSGBFI-DTIOYNMSSA-N
MW354.37 g/mol
LogP1.78
Rot. Bonds6

About tert-butyl (2S)-2-[[(2S)-2-(acetamidomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[(2S)-2-(acetamidomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate (PubChem CID 42611715) has the molecular formula C15H25F3N2O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-(acetamidomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-(acetamidomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate
PubChem CID42611715
Molecular FormulaC15H25F3N2O4
Molecular Weight354.37 g/mol
Exact Mass354.18
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-(acetamidomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate
SMILESCC(=O)NCC(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C15H25F3N2O4/c1-8(2)11(13(23)24-14(4,5)6)20-12(22)10(15(16,17)18)7-19-9(3)21/h8,10-11H,7H2,1-6H3,(H,19,21)(H,20,22)/t10?,11-/m0/s1
InChIKeyGYBNFEBZJSGBFI-DTIOYNMSSA-N
XLogP1.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-[[(2S)-2-(acetamidomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

Ctk4C4913
CID 10656890
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280
l-Valine, n-heptafluorobutyryl-, propyl ester
CID 622604
l-Valine, n-heptafluorobutyryl-, isobutyl ester
CID 13743568
l-Valine, n-pentafluoropropionyl-, propyl ester
CID 13783246
L-Valine, N-(trifluoroacetyl)-, butyl ester
CID 13783313
L-Valine, N-heptafluorobutyryl-, n-butyl ester
CID 86238635
l-Valine, n-pentafluoropropionyl-, isobutyl ester
CID 86238640
Trifluoroacetyl-l-valyl-l-valine methyl ester
CID 11759187
EtNHCO-bAla(2S-CF3)-Val-OtBu
CID 42612050
tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[2-(trifluoromethyl)prop-2-enoylamino]methyl]propanoyl]amino]butanoate
CID 42612161
methyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate
CID 101449718

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(acetamidomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(acetamidomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate (CID 42611715) is tert-butyl (2S)-2-[[(2S)-2-(acetamidomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-(acetamidomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-(acetamidomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate is CC(=O)NCC(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-(acetamidomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate?
The InChIKey is GYBNFEBZJSGBFI-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H25F3N2O4/c1-8(2)11(13(23)24-14(4,5)6)20-12(22)10(15(16,17)18)7-19-9(3)21/h8,10-11H,7H2,1-6H3,(H,19,21)(H,20,22)/t10?,11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-(acetamidomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate?
tert-butyl (2S)-2-[[(2S)-2-(acetamidomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate has a molecular weight of 354.37 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-(acetamidomethyl)-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 42611715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).