ditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate

C15H27F3N2O4 — CID 135021228

IUPACditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate
SMILESCC(C)(C)OC(=O)C[C@H](N[C@@H](CN)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27F3N2O4/c1-13(2,3)23-11(21)7-9(12(22)24-14(4,5)6)20-10(8-19)15(16,17)18/h9-10,20H,7-8,19H2,1-6H3/t9-,10-/m0/s1
InChIKeyVQKWSVIODDQXNR-UWVGGRQHSA-N
MW356.39 g/mol
LogP1.91
Rot. Bonds6

About ditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate

ditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate (PubChem CID 135021228) has the molecular formula C15H27F3N2O4 and a molecular weight of 356.39 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate
PubChem CID135021228
Molecular FormulaC15H27F3N2O4
Molecular Weight356.39 g/mol
Exact Mass356.19
IUPAC Nameditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate
SMILESCC(C)(C)OC(=O)C[C@H](N[C@@H](CN)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27F3N2O4/c1-13(2,3)23-11(21)7-9(12(22)24-14(4,5)6)20-10(8-19)15(16,17)18/h9-10,20H,7-8,19H2,1-6H3/t9-,10-/m0/s1
InChIKeyVQKWSVIODDQXNR-UWVGGRQHSA-N
XLogP1.91
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate with MolForge

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Related Compounds

t-Butyl [(4s)-2,2-bis(trifluoromethyl)-5-oxo-1,3-oxazolidin-4-yl]acetate
CID 14889135
ditert-butyl (2S)-2-[[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate
CID 135021227
ditert-butyl (2S)-2-[[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate
CID 135021305
2-[[1,4-Bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium
CID 20768662
2-[[1,4-Bis(2,2-difluoroethoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium
CID 89241967
Ethyl 4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 166516966
Bis(2,2,3,3,4,4,5,5-octafluoropentyl) 2-[2-(dimethylamino)ethylamino]butanedioate
CID 58798261
ditert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate
CID 132992552
L-Aspartic acid, N-methyl-, 4-(1,1-dimethylethyl) ester, trifluoroacetate
CID 177845445
Dimethyl 2-(2-aminoethylamino)butanedioate
CID 11229475
Ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate
CID 18463239
Ditert-butyl piperazine-2,3-dicarboxylate
CID 18792830

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate (CID 135021228) is ditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate is CC(C)(C)OC(=O)C[C@H](N[C@@H](CN)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate?
The InChIKey is VQKWSVIODDQXNR-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H27F3N2O4/c1-13(2,3)23-11(21)7-9(12(22)24-14(4,5)6)20-10(8-19)15(16,17)18/h9-10,20H,7-8,19H2,1-6H3/t9-,10-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate?
ditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate has a molecular weight of 356.39 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate is sourced from PubChem (CID 135021228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).