CID 18454841

(2s)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(methoxycarbonyl)phenyl]propanoic acid

Structural Information

Molecular Formula
C16H21NO6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)C(=O)OC)C(=O)O
InChI
InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(13(18)19)9-10-5-7-11(8-6-10)14(20)22-4/h5-8,12H,9H2,1-4H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKey
RNYKNTFFHHMGSB-LBPRGKRZSA-N
Compound name
(2S)-3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

323.1369 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.14418 173.6
[M+Na]+ 346.12612 177.5
[M-H]- 322.12962 175.4
[M+NH4]+ 341.17072 186.5
[M+K]+ 362.10006 177.6
[M+H-H2O]+ 306.13416 167.0
[M+HCOO]- 368.13510 191.7
[M+CH3COO]- 382.15075 207.2
[M+Na-2H]- 344.11157 173.8
[M]+ 323.13635 177.0
[M]- 323.13745 177.0
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

patents stripe