methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

C9H15F3N2O3 — CID 102385977

IUPACmethyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCOC(=O)[C@H](CCC(C)N)NC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-5(13)3-4-6(7(15)17-2)14-8(16)9(10,11)12/h5-6H,3-4,13H2,1-2H3,(H,14,16)/t5?,6-/m0/s1
InChIKeyORRRMJRKFVNSGS-GDVGLLTNSA-N
MW256.22 g/mol
LogP0.33
Rot. Bonds5

About methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 102385977) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID102385977
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Namemethyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCOC(=O)[C@H](CCC(C)N)NC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-5(13)3-4-6(7(15)17-2)14-8(16)9(10,11)12/h5-6H,3-4,13H2,1-2H3,(H,14,16)/t5?,6-/m0/s1
InChIKeyORRRMJRKFVNSGS-GDVGLLTNSA-N
XLogP0.33
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 90995953
methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 134916413
methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 118855769
methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate
CID 10494353
5-oxo-5-propan-2-yloxy-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14440518
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718
ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 56845696
dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 545467
methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 162568507

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 102385977) is methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is COC(=O)[C@H](CCC(C)N)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is ORRRMJRKFVNSGS-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-5(13)3-4-6(7(15)17-2)14-8(16)9(10,11)12/h5-6H,3-4,13H2,1-2H3,(H,14,16)/t5?,6-/m0/s1.
What are the key properties of methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 256.22 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 102385977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).