tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[(2-bromoacetyl)amino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid

C23H39BrF3N3O7 — CID 158629405

IUPACtert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[(2-bromoacetyl)amino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)CBr)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H38BrN3O5.C2HF3O2/c1-13(2)18(25-17(27)12-22)16(26)11-14(3)19(28)24-15(9-7-8-10-23)20(29)30-21(4,5)6;3-2(4,5)1(6)7/h13-15,18H,7-12,23H2,1-6H3,(H,24,28)(H,25,27);(H,6,7)/t14-,15+,18+;/m1./s1
InChIKeyLAYSIVHXRKIMIX-HVXTZHCOSA-N
MW606.48 g/mol
LogP2.71
Rot. Bonds13

About tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[(2-bromoacetyl)amino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid

tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[(2-bromoacetyl)amino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid (PubChem CID 158629405) has the molecular formula C23H39BrF3N3O7 and a molecular weight of 606.48 g/mol. Its IUPAC name is tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[(2-bromoacetyl)amino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[(2-bromoacetyl)amino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
PubChem CID158629405
Molecular FormulaC23H39BrF3N3O7
Molecular Weight606.48 g/mol
Exact Mass605.19
IUPAC Nametert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[(2-bromoacetyl)amino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)CBr)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H38BrN3O5.C2HF3O2/c1-13(2)18(25-17(27)12-22)16(26)11-14(3)19(28)24-15(9-7-8-10-23)20(29)30-21(4,5)6;3-2(4,5)1(6)7/h13-15,18H,7-12,23H2,1-6H3,(H,24,28)(H,25,27);(H,6,7)/t14-,15+,18+;/m1./s1
InChIKeyLAYSIVHXRKIMIX-HVXTZHCOSA-N
XLogP2.71
TPSA164.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.48
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4R)-8-amino-4-[(2-bromoacetyl)amino]-5-oxooctanoate;2,2,2-trifluoroacetic acid
CID 157312224
tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
CID 164575019
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid
CID 157191203
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
tert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid
CID 159899433
tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285219
tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate
CID 173196777
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
tert-butyl 6-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoate
CID 174249780
tert-butyl (2S)-6-amino-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoate
CID 138375877

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[(2-bromoacetyl)amino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[(2-bromoacetyl)amino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid (CID 158629405) is tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[(2-bromoacetyl)amino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[(2-bromoacetyl)amino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[(2-bromoacetyl)amino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid is CC(C)[C@H](NC(=O)CBr)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[(2-bromoacetyl)amino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The InChIKey is LAYSIVHXRKIMIX-HVXTZHCOSA-N. The full InChI is InChI=1S/C21H38BrN3O5.C2HF3O2/c1-13(2)18(25-17(27)12-22)16(26)11-14(3)19(28)24-15(9-7-8-10-23)20(29)30-21(4,5)6;3-2(4,5)1(6)7/h13-15,18H,7-12,23H2,1-6H3,(H,24,28)(H,25,27);(H,6,7)/t14-,15+,18+;/m1./s1.
What are the key properties of tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[(2-bromoacetyl)amino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[(2-bromoacetyl)amino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid has a molecular weight of 606.48 g/mol, XLogP of 2.71, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[(2-bromoacetyl)amino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158629405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).