(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S,3R)-1,1,1-trifluoro-3-methyl-5-oxohexan-2-yl]amino]pentanoic acid

C16H26F3NO5 — CID 159932311

IUPAC(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S,3R)-1,1,1-trifluoro-3-methyl-5-oxohexan-2-yl]amino]pentanoic acid
SMILESCC(=O)C[C@@H](C)[C@H](N[C@@H](CCC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F
InChIInChI=1S/C16H26F3NO5/c1-9(8-10(2)21)13(16(17,18)19)20-11(14(23)24)6-7-12(22)25-15(3,4)5/h9,11,13,20H,6-8H2,1-5H3,(H,23,24)/t9-,11+,13+/m1/s1
InChIKeyAZFYERJBXZSFFH-CDMKHQONSA-N
MW369.38 g/mol
LogP2.70
Rot. Bonds9

About (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S,3R)-1,1,1-trifluoro-3-methyl-5-oxohexan-2-yl]amino]pentanoic acid

(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S,3R)-1,1,1-trifluoro-3-methyl-5-oxohexan-2-yl]amino]pentanoic acid (PubChem CID 159932311) has the molecular formula C16H26F3NO5 and a molecular weight of 369.38 g/mol. Its IUPAC name is (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S,3R)-1,1,1-trifluoro-3-methyl-5-oxohexan-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S,3R)-1,1,1-trifluoro-3-methyl-5-oxohexan-2-yl]amino]pentanoic acid
PubChem CID159932311
Molecular FormulaC16H26F3NO5
Molecular Weight369.38 g/mol
Exact Mass369.18
IUPAC Name(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S,3R)-1,1,1-trifluoro-3-methyl-5-oxohexan-2-yl]amino]pentanoic acid
SMILESCC(=O)C[C@@H](C)[C@H](N[C@@H](CCC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F
InChIInChI=1S/C16H26F3NO5/c1-9(8-10(2)21)13(16(17,18)19)20-11(14(23)24)6-7-12(22)25-15(3,4)5/h9,11,13,20H,6-8H2,1-5H3,(H,23,24)/t9-,11+,13+/m1/s1
InChIKeyAZFYERJBXZSFFH-CDMKHQONSA-N
XLogP2.70
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S,3R)-1,1,1-trifluoro-3-methyl-5-oxohexan-2-yl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 89417716
4-Fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 162523043
(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S)-1,1,1-trifluoro-5-oxohexan-2-yl]amino]pentanoic acid
CID 161103444
4-[(2-Methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 91089812
2-[(2-Methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 140993269
(2R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 141002082
(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 141287520
rac-(2R,4S)-2-[(tert-butoxy)carbonyl]piperidine-4-carboxylic acid
CID 165858896

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S,3R)-1,1,1-trifluoro-3-methyl-5-oxohexan-2-yl]amino]pentanoic acid?
The IUPAC name of (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S,3R)-1,1,1-trifluoro-3-methyl-5-oxohexan-2-yl]amino]pentanoic acid (CID 159932311) is (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S,3R)-1,1,1-trifluoro-3-methyl-5-oxohexan-2-yl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S,3R)-1,1,1-trifluoro-3-methyl-5-oxohexan-2-yl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S,3R)-1,1,1-trifluoro-3-methyl-5-oxohexan-2-yl]amino]pentanoic acid is CC(=O)C[C@@H](C)[C@H](N[C@@H](CCC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S,3R)-1,1,1-trifluoro-3-methyl-5-oxohexan-2-yl]amino]pentanoic acid?
The InChIKey is AZFYERJBXZSFFH-CDMKHQONSA-N. The full InChI is InChI=1S/C16H26F3NO5/c1-9(8-10(2)21)13(16(17,18)19)20-11(14(23)24)6-7-12(22)25-15(3,4)5/h9,11,13,20H,6-8H2,1-5H3,(H,23,24)/t9-,11+,13+/m1/s1.
What are the key properties of (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S,3R)-1,1,1-trifluoro-3-methyl-5-oxohexan-2-yl]amino]pentanoic acid?
(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S,3R)-1,1,1-trifluoro-3-methyl-5-oxohexan-2-yl]amino]pentanoic acid has a molecular weight of 369.38 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S,3R)-1,1,1-trifluoro-3-methyl-5-oxohexan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 159932311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).