dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate

C26H28F3NO6 — CID 11785462

IUPACdimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
SMILESC=C(C[C@@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1)C(=O)OC)c1ccccc1
InChIInChI=1S/C26H28F3NO6/c1-17(19-11-7-5-8-12-19)15-25(34,24(33)36-4)16-21(22(31)35-3)30(23(32)26(27,28)29)18(2)20-13-9-6-10-14-20/h5-14,18,21,34H,1,15-16H2,2-4H3/t18-,21+,25-/m1/s1
InChIKeyGLFHHLLEGIDWNQ-DHTSOJEISA-N
MW507.51 g/mol
LogP4.08
Rot. Bonds10

About dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate

dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate (PubChem CID 11785462) has the molecular formula C26H28F3NO6 and a molecular weight of 507.51 g/mol. Its IUPAC name is dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate.

Molecular Properties

Compound Namedimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
PubChem CID11785462
Molecular FormulaC26H28F3NO6
Molecular Weight507.51 g/mol
Exact Mass507.19
IUPAC Namedimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
SMILESC=C(C[C@@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1)C(=O)OC)c1ccccc1
InChIInChI=1S/C26H28F3NO6/c1-17(19-11-7-5-8-12-19)15-25(34,24(33)36-4)16-21(22(31)35-3)30(23(32)26(27,28)29)18(2)20-13-9-6-10-14-20/h5-14,18,21,34H,1,15-16H2,2-4H3/t18-,21+,25-/m1/s1
InChIKeyGLFHHLLEGIDWNQ-DHTSOJEISA-N
XLogP4.08
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (2S,4S)-2-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101246820
dimethyl (2S,4S)-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 134972311
methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate
CID 139813669
Methyl 1-benzyl-3-hydroxy-2-oxo-5-phenylpyrrolidine-3carboxylate
CID 138857597
(4R,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid
CID 11374924
dimethyl (2R,4S)-2-hydroxy-2-phenacyl-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101061215
dimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101061216
dimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate
CID 101061223
dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate
CID 101069636
dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate
CID 101069637
dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
CID 101069638
dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
CID 101069639

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate?
The IUPAC name of dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate (CID 11785462) is dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate.
What is the SMILES notation for dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate?
The canonical SMILES for dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate is C=C(C[C@@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1)C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate?
The InChIKey is GLFHHLLEGIDWNQ-DHTSOJEISA-N. The full InChI is InChI=1S/C26H28F3NO6/c1-17(19-11-7-5-8-12-19)15-25(34,24(33)36-4)16-21(22(31)35-3)30(23(32)26(27,28)29)18(2)20-13-9-6-10-14-20/h5-14,18,21,34H,1,15-16H2,2-4H3/t18-,21+,25-/m1/s1.
What are the key properties of dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate?
dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate has a molecular weight of 507.51 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate is sourced from PubChem (CID 11785462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).