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CAS 200122-49-2 N-α-Boc-N-ω-4-methoxy-2,3,6-trimethyl molecular structure lightbox
CAS RN: 200122-49-2

N-α-Boc-N-ω-4-methoxy-2,3,6-trimethyl

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250208 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS200122-49-2
  • Purity/Analytical Methods: >99.0%
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200122-49-2 / (2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

Standard CAS: 200122-49-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
200122-49-2
Multi CAS
No
Molecular Formula
C21H34N4O7S
Molecular Weight
486.600000
Exact Mass
486.214821
SMILES
CC1=CC(=C(C(=C1S(=O)(=O)NC(=NCCC[C@H](C(=O)O)NC(=O)OC(C)(C)C)N)C)C)OC
InChI
InChI=1S/C21H34N4O7S/c1-12-11-16(31-7)13(2)14(3)17(12)33(29,30)25-19(22)23-10-8-9-15(18(26)27)24-20(28)32-21(4,5)6/h11,15H,8-10H2,1-7H3,(H,24,28)(H,26,27)(H3,22,23,25)/t15-/m1/s1
InChIKey
CXZHJRGYWGPJSD-OAHLLOKOSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
4
Molar refractivity
124.04
TPSA
169.41

LogP / Solubility

WLOGP
1.97
MLOGP
1.77
XLogP3
2.3
Consensus LogP
2.01
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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