methyl 4-[2-[(4-amino-5,5,5-trifluoro-3-hydroxypentanoyl)amino]propanoylamino]-5,5,5-trifluoro-3-hydroxypentanoate

C14H21F6N3O6 — CID 20978947

IUPACmethyl 4-[2-[(4-amino-5,5,5-trifluoro-3-hydroxypentanoyl)amino]propanoylamino]-5,5,5-trifluoro-3-hydroxypentanoate
SMILESCOC(=O)CC(O)C(NC(=O)C(C)NC(=O)CC(O)C(N)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H21F6N3O6/c1-5(22-8(26)3-6(24)10(21)13(15,16)17)12(28)23-11(14(18,19)20)7(25)4-9(27)29-2/h5-7,10-11,24-25H,3-4,21H2,1-2H3,(H,22,26)(H,23,28)
InChIKeyGULFWZNQLRQWNS-UHFFFAOYSA-N
MW441.33 g/mol
LogP-0.90
Rot. Bonds9

About methyl 4-[2-[(4-amino-5,5,5-trifluoro-3-hydroxypentanoyl)amino]propanoylamino]-5,5,5-trifluoro-3-hydroxypentanoate

methyl 4-[2-[(4-amino-5,5,5-trifluoro-3-hydroxypentanoyl)amino]propanoylamino]-5,5,5-trifluoro-3-hydroxypentanoate (PubChem CID 20978947) has the molecular formula C14H21F6N3O6 and a molecular weight of 441.33 g/mol. Its IUPAC name is methyl 4-[2-[(4-amino-5,5,5-trifluoro-3-hydroxypentanoyl)amino]propanoylamino]-5,5,5-trifluoro-3-hydroxypentanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-amino-5,5,5-trifluoro-3-hydroxypentanoyl)amino]propanoylamino]-5,5,5-trifluoro-3-hydroxypentanoate
PubChem CID20978947
Molecular FormulaC14H21F6N3O6
Molecular Weight441.33 g/mol
Exact Mass441.13
IUPAC Namemethyl 4-[2-[(4-amino-5,5,5-trifluoro-3-hydroxypentanoyl)amino]propanoylamino]-5,5,5-trifluoro-3-hydroxypentanoate
SMILESCOC(=O)CC(O)C(NC(=O)C(C)NC(=O)CC(O)C(N)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H21F6N3O6/c1-5(22-8(26)3-6(24)10(21)13(15,16)17)12(28)23-11(14(18,19)20)7(25)4-9(27)29-2/h5-7,10-11,24-25H,3-4,21H2,1-2H3,(H,22,26)(H,23,28)
InChIKeyGULFWZNQLRQWNS-UHFFFAOYSA-N
XLogP-0.90
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[(4-amino-5,5,5-trifluoro-3-hydroxypentanoyl)amino]propanoylamino]-5,5,5-trifluoro-3-hydroxypentanoate with MolForge

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Related Compounds

5,5,5-trifluoro-3-hydroxy-4-[2-[[5,5,5-trifluoro-3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoylamino]pentanoic acid
CID 21146028
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 162816382
methyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid
CID 88813030
methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate
CID 54222962
methyl 4-methyl-3-(trifluoromethyl)pentanoate
CID 59459020
methyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate
CID 10939159
dimethyl (2R,3S)-2,3-dihydroxypentanedioate
CID 10943312
dimethyl (2S,3R)-2,3-dihydroxypentanedioate
CID 132966642
3-amino-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 115748700
methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate
CID 90663668
methyl 4-amino-3-(trifluoromethyl)hexanoate
CID 66097514

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-amino-5,5,5-trifluoro-3-hydroxypentanoyl)amino]propanoylamino]-5,5,5-trifluoro-3-hydroxypentanoate?
The IUPAC name of methyl 4-[2-[(4-amino-5,5,5-trifluoro-3-hydroxypentanoyl)amino]propanoylamino]-5,5,5-trifluoro-3-hydroxypentanoate (CID 20978947) is methyl 4-[2-[(4-amino-5,5,5-trifluoro-3-hydroxypentanoyl)amino]propanoylamino]-5,5,5-trifluoro-3-hydroxypentanoate.
What is the SMILES notation for methyl 4-[2-[(4-amino-5,5,5-trifluoro-3-hydroxypentanoyl)amino]propanoylamino]-5,5,5-trifluoro-3-hydroxypentanoate?
The canonical SMILES for methyl 4-[2-[(4-amino-5,5,5-trifluoro-3-hydroxypentanoyl)amino]propanoylamino]-5,5,5-trifluoro-3-hydroxypentanoate is COC(=O)CC(O)C(NC(=O)C(C)NC(=O)CC(O)C(N)C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 4-[2-[(4-amino-5,5,5-trifluoro-3-hydroxypentanoyl)amino]propanoylamino]-5,5,5-trifluoro-3-hydroxypentanoate?
The InChIKey is GULFWZNQLRQWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F6N3O6/c1-5(22-8(26)3-6(24)10(21)13(15,16)17)12(28)23-11(14(18,19)20)7(25)4-9(27)29-2/h5-7,10-11,24-25H,3-4,21H2,1-2H3,(H,22,26)(H,23,28).
What are the key properties of methyl 4-[2-[(4-amino-5,5,5-trifluoro-3-hydroxypentanoyl)amino]propanoylamino]-5,5,5-trifluoro-3-hydroxypentanoate?
methyl 4-[2-[(4-amino-5,5,5-trifluoro-3-hydroxypentanoyl)amino]propanoylamino]-5,5,5-trifluoro-3-hydroxypentanoate has a molecular weight of 441.33 g/mol, XLogP of -0.90, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-amino-5,5,5-trifluoro-3-hydroxypentanoyl)amino]propanoylamino]-5,5,5-trifluoro-3-hydroxypentanoate is sourced from PubChem (CID 20978947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).