dimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate

C25H32F3NO7 — CID 101061223

IUPACdimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate
SMILESCOC(=O)[C@H](C[C@@](O)(CC(=O)c1ccccc1)C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)C1CCCCC1
InChIInChI=1S/C25H32F3NO7/c1-16(17-10-6-4-7-11-17)29(22(32)25(26,27)28)19(21(31)35-2)14-24(34,23(33)36-3)15-20(30)18-12-8-5-9-13-18/h5,8-9,12-13,16-17,19,34H,4,6-7,10-11,14-15H2,1-3H3/t16-,19+,24-/m1/s1
InChIKeyOZYUVQUYXHPIIK-LNZPYGSCSA-N
MW515.53 g/mol
LogP3.45
Rot. Bonds10

About dimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate

dimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate (PubChem CID 101061223) has the molecular formula C25H32F3NO7 and a molecular weight of 515.53 g/mol. Its IUPAC name is dimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate.

Molecular Properties

Compound Namedimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate
PubChem CID101061223
Molecular FormulaC25H32F3NO7
Molecular Weight515.53 g/mol
Exact Mass515.21
IUPAC Namedimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate
SMILESCOC(=O)[C@H](C[C@@](O)(CC(=O)c1ccccc1)C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)C1CCCCC1
InChIInChI=1S/C25H32F3NO7/c1-16(17-10-6-4-7-11-17)29(22(32)25(26,27)28)19(21(31)35-2)14-24(34,23(33)36-3)15-20(30)18-12-8-5-9-13-18/h5,8-9,12-13,16-17,19,34H,4,6-7,10-11,14-15H2,1-3H3/t16-,19+,24-/m1/s1
InChIKeyOZYUVQUYXHPIIK-LNZPYGSCSA-N
XLogP3.45
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-phenacylpentanedioate
CID 11249940
dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
CID 11785462
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 (2S,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
CID 101069638

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate?
The IUPAC name of dimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate (CID 101061223) is dimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate.
What is the SMILES notation for dimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate?
The canonical SMILES for dimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate is COC(=O)[C@H](C[C@@](O)(CC(=O)c1ccccc1)C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)C1CCCCC1.
What is the InChIKey of dimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate?
The InChIKey is OZYUVQUYXHPIIK-LNZPYGSCSA-N. The full InChI is InChI=1S/C25H32F3NO7/c1-16(17-10-6-4-7-11-17)29(22(32)25(26,27)28)19(21(31)35-2)14-24(34,23(33)36-3)15-20(30)18-12-8-5-9-13-18/h5,8-9,12-13,16-17,19,34H,4,6-7,10-11,14-15H2,1-3H3/t16-,19+,24-/m1/s1.
What are the key properties of dimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate?
dimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate has a molecular weight of 515.53 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate is sourced from PubChem (CID 101061223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).