Fmoc-asp(otbu)-(dmb)gly-oh

C₃₄H₃₈N₂O₉CAS 900152-72-9618.68 g/mol

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Amide Carbamate Carboxylic acid Ester Ether

Properties

Molecular formula: C₃₄H₃₈N₂O₉
Molar mass: 618.68 g/mol
Exact mass: 618.2577 Da
logP: 4.76Crippen estimate
Polar surface area: 140.7 Å²
H-bond donors / acceptors: 2 / 8
Rotatable bonds: 12
Stereocentres: 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

900152-72-9

SMILES

CC(C)(C)OC(=O)C[C@@H](C(=O)N(CC1=C(C=C(C=C1)OC)OC)CC(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChIKey

SGFXBTBQHJNOAB-NDEPHWFRSA-N

InChI

InChI=1S/C34H38N2O9/c1-34(2,3)45-31(39)17-28(32(40)36(19-30(37)38)18-21-14-15-22(42-4)16-29(21)43-5)35-33(41)44-20-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-16,27-28H,17-20H2,1-5H3,(H,35,41)(H,37,38)/t28-/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), 7.65 (dd, J = 7.7, 1.6 Hz, 2H), 7.43 (m, J = 7.7, 1.6 Hz, 2H), 7.38 (m, J = 7.7, 1.6 Hz, 2H), 7.38 (m, J = 7.7, 1.6 Hz, 2H), 7.18 (d, J = 7.7 Hz, 1H), 6.44 (dd, J = 7.7, 1.6 Hz, 1H), 6.40 (d, J = 1.6 Hz, 1H), 4.98 (td, J = 7.0, 5.0 Hz, 1H), 4.80 (br d, J = 5.0 Hz, 1H), 4.78 (d, J = 7.0 Hz, 2H), 4.37 (s, 2H), 4.17 (s, 2H), 3.80 (s, 3H), 3.80 (s, 3H), 3.31 (t, J = 7.0 Hz, 1H), 2.85 (d, J = 7.0 Hz, 2H), 1.44 (s, 9H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 178.0, 174.7, 171.6, 159.4, 159.0, 156.3, 147.4, 139.4, 129.0, 127.4, 127.3, 126.9, 126.4, 121.1, 106.3, 99.6, 79.4, 74.8, 56.0, 56.0, 54.2, 52.5, 52.1, 43.9, 40.8, 29.0.

[M + H]+

[M + H]+ Calcd for C34H39N2O9 619.2650

[M + Na]+

[M + Na]+ Calcd for C34H38N2NaO9 641.2470

[M − H]−

[M − H]− Calcd for C34H37N2O9 617.2505

Elemental analysis

Anal. Calcd for C34H38N2O9: C, 66.01; H, 6.19; N, 4.53.