[(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate

C14H21F3N2O5 — CID 170445958

IUPAC[(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](C)OC)C(=O)O[C@@H](C)CC(F)(F)F
InChIInChI=1S/C14H21F3N2O5/c1-8(6-14(15,16)17)24-13(22)11(5-4-10(20)7-18)19-12(21)9(2)23-3/h7-9,11,18H,4-6H2,1-3H3,(H,19,21)/b18-7+/t8-,9-,11-/m0/s1
InChIKeyNLNFMXDSZCSINL-RPJZPITHSA-N
MW354.33 g/mol
LogP1.39
Rot. Bonds10

About [(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate

[(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate (PubChem CID 170445958) has the molecular formula C14H21F3N2O5 and a molecular weight of 354.33 g/mol. Its IUPAC name is [(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Name[(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
PubChem CID170445958
Molecular FormulaC14H21F3N2O5
Molecular Weight354.33 g/mol
Exact Mass354.14
IUPAC Name[(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](C)OC)C(=O)O[C@@H](C)CC(F)(F)F
InChIInChI=1S/C14H21F3N2O5/c1-8(6-14(15,16)17)24-13(22)11(5-4-10(20)7-18)19-12(21)9(2)23-3/h7-9,11,18H,4-6H2,1-3H3,(H,19,21)/b18-7+/t8-,9-,11-/m0/s1
InChIKeyNLNFMXDSZCSINL-RPJZPITHSA-N
XLogP1.39
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.39
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

trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170446005
[(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167015121
methoxymethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167014854
propan-2-yl (2S)-2-[[(2S)-2-(2,2-dimethylpropanoyloxy)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167015094
cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167014896
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
propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate
CID 167014909
propan-2-yl (2S)-6-imino-5-oxo-2-[[(2S)-2-propan-2-yloxypentanoyl]amino]hexanoate
CID 167014877
(4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443857
propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate
CID 167015814

Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The IUPAC name of [(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate (CID 170445958) is [(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for [(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The canonical SMILES for [(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](C)OC)C(=O)O[C@@H](C)CC(F)(F)F.
What is the InChIKey of [(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The InChIKey is NLNFMXDSZCSINL-RPJZPITHSA-N. The full InChI is InChI=1S/C14H21F3N2O5/c1-8(6-14(15,16)17)24-13(22)11(5-4-10(20)7-18)19-12(21)9(2)23-3/h7-9,11,18H,4-6H2,1-3H3,(H,19,21)/b18-7+/t8-,9-,11-/m0/s1.
What are the key properties of [(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
[(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate has a molecular weight of 354.33 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170445958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).