CID 5272524

Carbamic acid, [(1r)-3-[[4-(2-amino-4-thiazolyl)phenyl]amino]-3-oxo-1-(phenylmethyl)propyl]methyl-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C25H30N4O3S
SMILES
CC(C)(C)OC(=O)N(C)[C@H](CC1=CC=CC=C1)CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C25H30N4O3S/c1-25(2,3)32-24(31)29(4)20(14-17-8-6-5-7-9-17)15-22(30)27-19-12-10-18(11-13-19)21-16-33-23(26)28-21/h5-13,16,20H,14-15H2,1-4H3,(H2,26,28)(H,27,30)/t20-/m1/s1
InChIKey
LWCJXEVUBQLYBX-HXUWFJFHSA-N
Compound name
tert-butyl N-[(2R)-4-[4-(2-amino-1,3-thiazol-4-yl)anilino]-4-oxo-1-phenylbutan-2-yl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.20386 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.21114 214.7
[M+Na]+ 489.19308 216.7
[M-H]- 465.19658 223.5
[M+NH4]+ 484.23768 222.7
[M+K]+ 505.16702 213.4
[M+H-H2O]+ 449.20112 204.7
[M+HCOO]- 511.20206 230.4
[M+CH3COO]- 525.21771 241.5
[M+Na-2H]- 487.17853 212.2
[M]+ 466.20331 217.8
[M]- 466.20441 217.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.