Fmoc-lys(boc)-ser(psime,mepro)-oh

C₃₂H₄₁N₃O₈CAS 957780-54-0595.69 g/mol

Open in Covalent MOL file

Amide Carbamate Carboxylic acid Ether

Properties

Molecular formula: C₃₂H₄₁N₃O₈
Molar mass: 595.69 g/mol
Exact mass: 595.2894 Da
logP: 4.64Crippen estimate
Polar surface area: 143.5 Å²
H-bond donors / acceptors: 3 / 7
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

957780-54-0

SMILES

CC1(N([C@@H](CO1)C(=O)O)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C

InChIKey

SCQJDNYUMSKATK-UIOOFZCWSA-N

InChI

InChI=1S/C32H41N3O8/c1-31(2,3)43-29(39)33-17-11-10-16-25(27(36)35-26(28(37)38)19-42-32(35,4)5)34-30(40)41-18-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h6-9,12-15,24-26H,10-11,16-19H2,1-5H3,(H,33,39)(H,34,40)(H,37,38)/t25-,26-/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), 4.80 (br t, J = 5.0 Hz, 1H), 4.80 (br m, J = 5.0 Hz, 1H), 4.78 (t, J = 7.0 Hz, 1H), 4.78 (d, J = 7.0 Hz, 2H), 4.73 (td, J = 7.0, 5.0 Hz, 1H), 4.46 (d, J = 7.0 Hz, 2H), 3.31 (t, J = 7.0 Hz, 1H), 3.28 (td, J = 7.0, 5.0 Hz, 2H), 1.80 (q, J = 7.0 Hz, 2H), 1.55 (quint, J = 7.0 Hz, 2H), 1.47 (s, 6H), 1.44 (s, 9H), 1.27 (quint, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 178.0, 171.6, 156.3, 156.3, 147.4, 139.4, 127.4, 127.3, 126.9, 126.4, 98.2, 79.4, 77.0, 65.5, 58.8, 57.3, 43.9, 42.3, 34.2, 33.7, 29.8, 28.7, 21.3.

[M + H]+

[M + H]+ Calcd for C32H42N3O8 596.2966

[M + Na]+

[M + Na]+ Calcd for C32H41N3NaO8 618.2786

[M − H]−

[M − H]− Calcd for C32H40N3O8 594.2821

Elemental analysis

Anal. Calcd for C32H41N3O8: C, 64.52; H, 6.94; N, 7.05.