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

C14H18F9NO5 — CID 118624527

IUPACmethyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate
SMILESCOC(=O)[C@H](CCO)N(C(=O)OC(C)(C)C)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F9NO5/c1-10(2,3)29-9(27)24(7(5-6-25)8(26)28-4)11(12(15,16)17,13(18,19)20)14(21,22)23/h7,25H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyNRKDUCSBKVVWQU-ZETCQYMHSA-N
MW451.28 g/mol
LogP3.57
Rot. Bonds5

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

methyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate (PubChem CID 118624527) has the molecular formula C14H18F9NO5 and a molecular weight of 451.28 g/mol. Its IUPAC name is methyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate
PubChem CID118624527
Molecular FormulaC14H18F9NO5
Molecular Weight451.28 g/mol
Exact Mass451.10
IUPAC Namemethyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate
SMILESCOC(=O)[C@H](CCO)N(C(=O)OC(C)(C)C)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F9NO5/c1-10(2,3)29-9(27)24(7(5-6-25)8(26)28-4)11(12(15,16)17,13(18,19)20)14(21,22)23/h7,25H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyNRKDUCSBKVVWQU-ZETCQYMHSA-N
XLogP3.57
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate with MolForge

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Related Compounds

tert-butyl (2R)-3,3-difluoro-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 177853102
t-butyl-(s)-N-(t-butoxycarbonyl)homoserine
CID 118197092
(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
Tert-butyl 3,3-difluoro-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23236168
2-{[(Tert-butoxy)carbonyl](2,2,2-trifluoroethyl)amino}-2-(oxetan-3-yl)acetic acid
CID 165893525
(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-4-hydroxybutanoic acid
CID 22846568
Ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate
CID 59883074
4-Methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 86063201
N-Boc-N,O-dimethyl-L-homoserine
CID 86616946
Methyl 4-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 123782260
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butanoic acid
CID 151093779
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid
CID 153915404

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate?
The IUPAC name of methyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate (CID 118624527) is methyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate.
What is the SMILES notation for methyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate?
The canonical SMILES for methyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate is COC(=O)[C@H](CCO)N(C(=O)OC(C)(C)C)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate?
The InChIKey is NRKDUCSBKVVWQU-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H18F9NO5/c1-10(2,3)29-9(27)24(7(5-6-25)8(26)28-4)11(12(15,16)17,13(18,19)20)14(21,22)23/h7,25H,5-6H2,1-4H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate?
methyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate has a molecular weight of 451.28 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate is sourced from PubChem (CID 118624527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).