benzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C18H24F3NO4 — CID 71762392

IUPACbenzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESC[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H24F3NO4/c1-12(18(19,20)21)10-14(22-16(24)26-17(2,3)4)15(23)25-11-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,22,24)/t12-,14-/m0/s1
InChIKeyOMLPPSYXFNNFQN-JSGCOSHPSA-N
MW375.39 g/mol
LogP4.21
Rot. Bonds6

About benzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

benzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 71762392) has the molecular formula C18H24F3NO4 and a molecular weight of 375.39 g/mol. Its IUPAC name is benzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID71762392
Molecular FormulaC18H24F3NO4
Molecular Weight375.39 g/mol
Exact Mass375.17
IUPAC Namebenzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESC[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H24F3NO4/c1-12(18(19,20)21)10-14(22-16(24)26-17(2,3)4)15(23)25-11-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,22,24)/t12-,14-/m0/s1
InChIKeyOMLPPSYXFNNFQN-JSGCOSHPSA-N
XLogP4.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

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Related Compounds

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Z-VAD-fmk
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Leucine, N-carboxy-, N-benzyl ester, L-
CID 74840
N-Cbz-d-alanine
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L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-
CID 90234
benzyl N-[(1S)-1-{[(1R)-2-(tert-butoxy)-1-cyanoethyl]carbamoyl}-3-methylbutyl]carbamate
CID 23648420
benzyl N-[(1S)-1-{[(1R)-2-(benzyloxy)-1-cyanoethyl]carbamoyl}-3-methylbutyl]carbamate
CID 23648421

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of benzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 71762392) is benzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for benzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for benzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is C[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is OMLPPSYXFNNFQN-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H24F3NO4/c1-12(18(19,20)21)10-14(22-16(24)26-17(2,3)4)15(23)25-11-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,22,24)/t12-,14-/m0/s1.
What are the key properties of benzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
benzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 375.39 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 71762392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).