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

C17H18F3NO6 — CID 11222985

IUPACdimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESCOC(=O)C(=O)C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1
InChIInChI=1S/C17H18F3NO6/c1-10(11-7-5-4-6-8-11)21(16(25)17(18,19)20)12(14(23)26-2)9-13(22)15(24)27-3/h4-8,10,12H,9H2,1-3H3/t10-,12+/m1/s1
InChIKeyTWFYLXFPPRZJCN-PWSUYJOCSA-N
MW389.33 g/mol
LogP1.81
Rot. Bonds7

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

dimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate (PubChem CID 11222985) has the molecular formula C17H18F3NO6 and a molecular weight of 389.33 g/mol. Its IUPAC name is dimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
PubChem CID11222985
Molecular FormulaC17H18F3NO6
Molecular Weight389.33 g/mol
Exact Mass389.11
IUPAC Namedimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESCOC(=O)C(=O)C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1
InChIInChI=1S/C17H18F3NO6/c1-10(11-7-5-4-6-8-11)21(16(25)17(18,19)20)12(14(23)26-2)9-13(22)15(24)27-3/h4-8,10,12H,9H2,1-3H3/t10-,12+/m1/s1
InChIKeyTWFYLXFPPRZJCN-PWSUYJOCSA-N
XLogP1.81
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S)-2-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate
CID 11282084
Methyl 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2,4-dioxobutanoate
CID 90684752
Methyl 4-[bis(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate
CID 90685530
Methyl 4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2,4-dioxobutanoate
CID 90774139
Methyl 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
CID 91148843
Methyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate
CID 91150328
Methyl 4-[1-(4-fluorophenyl)ethyl-methylamino]-2,4-dioxobutanoate
CID 91204422
Methyl 1-benzyl-2-(3-methoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate
CID 101579357
methyl (2S)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate
CID 24807287
methyl (2R)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate
CID 24808173
dimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate
CID 101061214
dimethyl (4R)-2-oxo-4-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101061221

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?
The IUPAC name of dimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate (CID 11222985) is dimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate.
What is the SMILES notation for dimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?
The canonical SMILES for dimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate is COC(=O)C(=O)C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1.
What is the InChIKey of dimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?
The InChIKey is TWFYLXFPPRZJCN-PWSUYJOCSA-N. The full InChI is InChI=1S/C17H18F3NO6/c1-10(11-7-5-4-6-8-11)21(16(25)17(18,19)20)12(14(23)26-2)9-13(22)15(24)27-3/h4-8,10,12H,9H2,1-3H3/t10-,12+/m1/s1.
What are the key properties of dimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?
dimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate has a molecular weight of 389.33 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate is sourced from PubChem (CID 11222985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).