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C26H27F4N3O7CAS 254750-02-2569.51 g/mol

Open in Covalent MOL file
ONHOHOOOFFFFNHOONH
AmideAryl halideCarboxylic acidEtherKetone

Properties

Molecular formula
C26H27F4N3O7
Molar mass
569.51 g/mol
Exact mass
569.1785 Da
logP
2.59Crippen estimate
Polar surface area
150.9 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
10
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
254750-02-2
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC1=C(C(=CC(=C1F)F)F)F)NC(=O)C(=O)NC2=CC=CC=C2C(C)(C)C
InChIKey
SCVHJVCATBPIHN-SJCJKPOMSA-N
InChI
InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 7.40 (br s, 1H), 7.40 (dd, J = 7.7, 1.6 Hz, 1H), 7.31 (dd, J = 7.7, 1.6 Hz, 1H), 7.08 (m, J = 7.7, 1.6 Hz, 1H), 7.00 (m, J = 7.7, 1.6 Hz, 1H), 6.40 (tt, J(H,F) = 8.8, 5.5 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.17 (td, J = 7.0, 5.0 Hz, 1H), 4.94 (s, 2H), 4.73 (qd, J = 7.0, 5.0 Hz, 1H), 2.86 (d, J = 7.0 Hz, 2H), 1.39 (d, J = 7.0 Hz, 3H), 1.21 (s, 9H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 209.2, 180.3, 172.1, 158.1, 158.1, 146.6 (m, J(C,F) = 245.0, 21.0, 8.0, 3.2 Hz), 142.4, 134.7, 133.0 (tt, J(C,F) = 21.0, 8.0 Hz), 131.2 (m, J(C,F) = 245.0, 21.0, 8.0, 3.2 Hz), 125.5, 125.2, 123.6, 119.9, 93.9 (tt, J(C,F) = 21.0, 8.0 Hz), 82.0, 61.9, 53.8, 42.6, 36.2, 31.5, 19.6.
[M + H]+
[M + H]+ Calcd for C26H28F4N3O7 570.1858
[M + Na]+
[M + Na]+ Calcd for C26H27F4N3NaO7 592.1677
[M − H]−
[M − H]− Calcd for C26H26F4N3O7 568.1712
Elemental analysis
Anal. Calcd for C26H27F4N3O7: C, 54.83; H, 4.78; N, 7.38.

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Names and synonyms

4 names
  • Idn 6556
  • L-Alaninamide, N-[2-(1,1-dimethylethyl)phenyl]-2-oxoglycyl-N-[(1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl]-
  • N-[2-(1,1-Dimethylethyl)phenyl]-2-oxoglycyl-N-[(1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl]-L-alaninamide
  • PF 03491390

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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