[email protected]
CAS 16948-40-6 BOC-VAL-ONP molecular structure lightbox
CAS RN: 16948-40-6

BOC-VAL-ONP

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260214 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS16948-40-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

16948-40-6 / (4-nitrophenyl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

Standard CAS: 16948-40-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16948-40-6
Multi CAS
No
Molecular Formula
C16H22N2O6
Molecular Weight
338.360000
Exact Mass
338.147786
SMILES
CC(C)[C@@H](C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChI
InChI=1S/C16H22N2O6/c1-10(2)13(17-15(20)24-16(3,4)5)14(19)23-12-8-6-11(7-9-12)18(21)22/h6-10,13H,1-5H3,(H,17,20)/t13-/m0/s1
InChIKey
ALJZEMRUAOJSPP-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
86.73
TPSA
107.77

LogP / Solubility

WLOGP
3.05
MLOGP
2.7
XLogP3
3.6
Consensus LogP
3.12
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us