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

C29H28F3NO7 — CID 11249940

IUPACdimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-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)c1cccc2ccccc12
InChIInChI=1S/C29H28F3NO7/c1-18(21-15-9-13-19-10-7-8-14-22(19)21)33(26(36)29(30,31)32)23(25(35)39-2)16-28(38,27(37)40-3)17-24(34)20-11-5-4-6-12-20/h4-15,18,23,38H,16-17H2,1-3H3/t18-,23+,28-/m1/s1
InChIKeyRGPBFAONPFPQQB-WNARCLILSA-N
MW559.54 g/mol
LogP4.40
Rot. Bonds10

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

dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-phenacylpentanedioate (PubChem CID 11249940) has the molecular formula C29H28F3NO7 and a molecular weight of 559.54 g/mol. Its IUPAC name is dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-phenacylpentanedioate.

Molecular Properties

Compound Namedimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-phenacylpentanedioate
PubChem CID11249940
Molecular FormulaC29H28F3NO7
Molecular Weight559.54 g/mol
Exact Mass559.18
IUPAC Namedimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-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)c1cccc2ccccc12
InChIInChI=1S/C29H28F3NO7/c1-18(21-15-9-13-19-10-7-8-14-22(19)21)33(26(36)29(30,31)32)23(25(35)39-2)16-28(38,27(37)40-3)17-24(34)20-11-5-4-6-12-20/h4-15,18,23,38H,16-17H2,1-3H3/t18-,23+,28-/m1/s1
InChIKeyRGPBFAONPFPQQB-WNARCLILSA-N
XLogP4.40
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101061217
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-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate
CID 101069637
dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
CID 101069639
trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate
CID 101069641
(4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-6-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-7-oxoheptanoic acid
CID 101069644
dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101069646
dimethyl (2S,4S)-2-hydroxy-2-(2-methylprop-2-enyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101069648

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-phenacylpentanedioate?
The IUPAC name of dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-phenacylpentanedioate (CID 11249940) is dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-phenacylpentanedioate.
What is the SMILES notation for dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-phenacylpentanedioate?
The canonical SMILES for dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-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)c1cccc2ccccc12.
What is the InChIKey of dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-phenacylpentanedioate?
The InChIKey is RGPBFAONPFPQQB-WNARCLILSA-N. The full InChI is InChI=1S/C29H28F3NO7/c1-18(21-15-9-13-19-10-7-8-14-22(19)21)33(26(36)29(30,31)32)23(25(35)39-2)16-28(38,27(37)40-3)17-24(34)20-11-5-4-6-12-20/h4-15,18,23,38H,16-17H2,1-3H3/t18-,23+,28-/m1/s1.
What are the key properties of dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-phenacylpentanedioate?
dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-phenacylpentanedioate has a molecular weight of 559.54 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-phenacylpentanedioate is sourced from PubChem (CID 11249940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).