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

C15H24F3NO5 — CID 161103444

IUPAC(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S)-1,1,1-trifluoro-5-oxohexan-2-yl]amino]pentanoic acid
SMILESCC(=O)CC[C@H](N[C@@H](CCC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F
InChIInChI=1S/C15H24F3NO5/c1-9(20)5-7-11(15(16,17)18)19-10(13(22)23)6-8-12(21)24-14(2,3)4/h10-11,19H,5-8H2,1-4H3,(H,22,23)/t10-,11-/m0/s1
InChIKeyHAOBQKHHOQTMPC-QWRGUYRKSA-N
MW355.35 g/mol
LogP2.45
Rot. Bonds9

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

(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S)-1,1,1-trifluoro-5-oxohexan-2-yl]amino]pentanoic acid (PubChem CID 161103444) has the molecular formula C15H24F3NO5 and a molecular weight of 355.35 g/mol. Its IUPAC name is (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S)-1,1,1-trifluoro-5-oxohexan-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S)-1,1,1-trifluoro-5-oxohexan-2-yl]amino]pentanoic acid
PubChem CID161103444
Molecular FormulaC15H24F3NO5
Molecular Weight355.35 g/mol
Exact Mass355.16
IUPAC Name(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S)-1,1,1-trifluoro-5-oxohexan-2-yl]amino]pentanoic acid
SMILESCC(=O)CC[C@H](N[C@@H](CCC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F
InChIInChI=1S/C15H24F3NO5/c1-9(20)5-7-11(15(16,17)18)19-10(13(22)23)6-8-12(21)24-14(2,3)4/h10-11,19H,5-8H2,1-4H3,(H,22,23)/t10-,11-/m0/s1
InChIKeyHAOBQKHHOQTMPC-QWRGUYRKSA-N
XLogP2.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 53988726
(2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 89417716
5-O-tert-butyl 1-O-methyl 2-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]pentanedioate
CID 89723938
(2S)-5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 11358833
2-{[(Tert-butoxy)carbonyl]amino}-5-ethoxy-4,4-difluoro-5-oxopentanoic acid
CID 72815783
(2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931642
(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid
CID 106931645
(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
beta-Ala-Glu-Otbu TFA Salt
CID 176489517
2-[[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanedioic acid
CID 18411425
2-(Methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 20666032
(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanedioic acid
CID 22887890

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S)-1,1,1-trifluoro-5-oxohexan-2-yl]amino]pentanoic acid?
The IUPAC name of (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S)-1,1,1-trifluoro-5-oxohexan-2-yl]amino]pentanoic acid (CID 161103444) is (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S)-1,1,1-trifluoro-5-oxohexan-2-yl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S)-1,1,1-trifluoro-5-oxohexan-2-yl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S)-1,1,1-trifluoro-5-oxohexan-2-yl]amino]pentanoic acid is CC(=O)CC[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)-1,1,1-trifluoro-5-oxohexan-2-yl]amino]pentanoic acid?
The InChIKey is HAOBQKHHOQTMPC-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H24F3NO5/c1-9(20)5-7-11(15(16,17)18)19-10(13(22)23)6-8-12(21)24-14(2,3)4/h10-11,19H,5-8H2,1-4H3,(H,22,23)/t10-,11-/m0/s1.
What are the key properties of (2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S)-1,1,1-trifluoro-5-oxohexan-2-yl]amino]pentanoic acid?
(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S)-1,1,1-trifluoro-5-oxohexan-2-yl]amino]pentanoic acid has a molecular weight of 355.35 g/mol, XLogP of 2.45, 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)-1,1,1-trifluoro-5-oxohexan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 161103444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).