[email protected]
CAS 1253791-76-2 (S)-1-Cbz-amino-2-Boc-amino-3-(4-Br-phenyl)-propane molecular structure lightbox
CAS RN: 1253791-76-2

(S)-1-Cbz-amino-2-Boc-amino-3-(4-Br-phenyl)-propane

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260412 25mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINS905184
GET A QUOTE

1253791-76-2 / benzyl N-[(2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

Standard CAS: 1253791-76-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1253791-76-2
Multi CAS
No
Molecular Formula
C22H27BrN2O4
Molecular Weight
463.400000
Exact Mass
462.115420
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)Br)CNC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C22H27BrN2O4/c1-22(2,3)29-21(27)25-19(13-16-9-11-18(23)12-10-16)14-24-20(26)28-15-17-7-5-4-6-8-17/h4-12,19H,13-15H2,1-3H3,(H,24,26)(H,25,27)/t19-/m0/s1
InChIKey
IXCKRJMUZKTJOR-IBGZPJMESA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
115.63
TPSA
76.66

LogP / Solubility

WLOGP
4.81
MLOGP
4.27
XLogP3
4.9
Consensus LogP
4.66
Log S (ESOL)
-5.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.51
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us