Fmoc-phe-ser(psime,mepro)-oh

C₃₀H₃₀N₂O₆CAS 878797-01-4514.58 g/mol

Open in Covalent MOL file

Amide Carbamate Carboxylic acid Ether

Properties

Molecular formula: C₃₀H₃₀N₂O₆
Molar mass: 514.58 g/mol
Exact mass: 514.2104 Da
logP: 4.18Crippen estimate
Polar surface area: 105.2 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 7
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

878797-01-4

SMILES

CC1(N([C@@H](CO1)C(=O)O)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C

InChIKey

PQJUKTSKOYOXMZ-UIOOFZCWSA-N

InChI

InChI=1S/C30H30N2O6/c1-30(2)32(26(18-38-30)28(34)35)27(33)25(16-19-10-4-3-5-11-19)31-29(36)37-17-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h3-15,24-26H,16-18H2,1-2H3,(H,31,36)(H,34,35)/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), 7.30 (m, J = 7.7 Hz, 2H), 7.22 (m, J = 7.7, 1.6 Hz, 2H), 7.19 (m, J = 7.7, 1.6 Hz, 1H), 5.08 (td, J = 7.0, 5.0 Hz, 1H), 4.80 (br d, J = 5.0 Hz, 1H), 4.78 (t, J = 7.0 Hz, 1H), 4.78 (d, J = 7.0 Hz, 2H), 4.46 (d, J = 7.0 Hz, 2H), 3.31 (t, J = 7.0 Hz, 1H), 3.16 (d, J = 7.0 Hz, 2H), 1.47 (s, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 178.0, 171.6, 156.3, 147.4, 144.1, 139.4, 128.3, 127.8, 127.4, 127.3, 126.9, 126.4, 125.6, 98.2, 79.4, 65.5, 59.4, 58.8, 43.9, 40.3, 29.8.

[M + H]+

[M + H]+ Calcd for C30H31N2O6 515.2177

[M + Na]+

[M + Na]+ Calcd for C30H30N2NaO6 537.1996

[M − H]−

[M − H]− Calcd for C30H29N2O6 513.2031

Elemental analysis

Anal. Calcd for C30H30N2O6: C, 70.02; H, 5.88; N, 5.44.