(2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid

C13H16F9NO5 — CID 118624381

IUPAC(2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid
SMILESCC(C)(C)OC(=O)N([C@@H](CCO)C(=O)O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F9NO5/c1-9(2,3)28-8(27)23(6(4-5-24)7(25)26)10(11(14,15)16,12(17,18)19)13(20,21)22/h6,24H,4-5H2,1-3H3,(H,25,26)/t6-/m0/s1
InChIKeySZSVHYUJMNAYBR-LURJTMIESA-N
MW437.26 g/mol
LogP3.48
Rot. Bonds5

About (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid (PubChem CID 118624381) has the molecular formula C13H16F9NO5 and a molecular weight of 437.26 g/mol. Its IUPAC name is (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid
PubChem CID118624381
Molecular FormulaC13H16F9NO5
Molecular Weight437.26 g/mol
Exact Mass437.09
IUPAC Name(2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid
SMILESCC(C)(C)OC(=O)N([C@@H](CCO)C(=O)O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F9NO5/c1-9(2,3)28-8(27)23(6(4-5-24)7(25)26)10(11(14,15)16,12(17,18)19)13(20,21)22/h6,24H,4-5H2,1-3H3,(H,25,26)/t6-/m0/s1
InChIKeySZSVHYUJMNAYBR-LURJTMIESA-N
XLogP3.48
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid (CID 118624381) is (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid is CC(C)(C)OC(=O)N([C@@H](CCO)C(=O)O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid?
The InChIKey is SZSVHYUJMNAYBR-LURJTMIESA-N. The full InChI is InChI=1S/C13H16F9NO5/c1-9(2,3)28-8(27)23(6(4-5-24)7(25)26)10(11(14,15)16,12(17,18)19)13(20,21)22/h6,24H,4-5H2,1-3H3,(H,25,26)/t6-/m0/s1.
What are the key properties of (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid has a molecular weight of 437.26 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 118624381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).