trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate

C11H15F3N2O5 — CID 170446005

IUPACtrifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](C)OC)C(=O)OC(F)(F)F
InChIInChI=1S/C11H15F3N2O5/c1-6(20-2)9(18)16-8(4-3-7(17)5-15)10(19)21-11(12,13)14/h5-6,8,15H,3-4H2,1-2H3,(H,16,18)/b15-5+/t6-,8+/m1/s1
InChIKeyDRDKSYIWUMYDKR-CKCGGQKRSA-N
MW312.24 g/mol
LogP0.57
Rot. Bonds8

About trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate

trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate (PubChem CID 170446005) has the molecular formula C11H15F3N2O5 and a molecular weight of 312.24 g/mol. Its IUPAC name is trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Nametrifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
PubChem CID170446005
Molecular FormulaC11H15F3N2O5
Molecular Weight312.24 g/mol
Exact Mass312.09
IUPAC Nametrifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](C)OC)C(=O)OC(F)(F)F
InChIInChI=1S/C11H15F3N2O5/c1-6(20-2)9(18)16-8(4-3-7(17)5-15)10(19)21-11(12,13)14/h5-6,8,15H,3-4H2,1-2H3,(H,16,18)/b15-5+/t6-,8+/m1/s1
InChIKeyDRDKSYIWUMYDKR-CKCGGQKRSA-N
XLogP0.57
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170445958
methoxymethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167014854
cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167014896
[(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167015121
propan-2-yl (2S)-2-[[(2S)-2-(2,2-dimethylpropanoyloxy)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167015094
propan-2-yl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015808
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxypentanoyl]amino]-5-oxohexanoate
CID 167014874
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate
CID 167014856
(4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443857
tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate
CID 171550222
tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105961
propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate
CID 167014909

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The IUPAC name of trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate (CID 170446005) is trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The canonical SMILES for trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](C)OC)C(=O)OC(F)(F)F.
What is the InChIKey of trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The InChIKey is DRDKSYIWUMYDKR-CKCGGQKRSA-N. The full InChI is InChI=1S/C11H15F3N2O5/c1-6(20-2)9(18)16-8(4-3-7(17)5-15)10(19)21-11(12,13)14/h5-6,8,15H,3-4H2,1-2H3,(H,16,18)/b15-5+/t6-,8+/m1/s1.
What are the key properties of trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate has a molecular weight of 312.24 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170446005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).