CID 2761567

(s)-3-(boc-amino)-4-(3-chlorophenyl)butyric acid

Structural Information

Molecular Formula
C15H20ClNO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=CC=C1)Cl)CC(=O)O
InChI
InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-5-4-6-11(16)7-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey
APXVJJBVNYZEDD-LBPRGKRZSA-N
Compound name
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

313.1081 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.115376 171.0
[M+Na]+ 336.097318 176.4
[M-H]- 312.100824 173.0
[M+NH4]+ 331.141923 185.6
[M+K]+ 352.071258 173.3
[M+H-H2O]+ 296.105360 165.8
[M+HCOO]- 358.106301 185.5
[M+CH3COO]- 372.121951 204.1
[M+Na-2H]- 334.082766 172.2
[M]+ 313.10755142 174.8
[M]- 313.10864858 174.8
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

patents stripe