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CAS 141403-49-8 (2S)-2-[N-(tert-buto×ycarbonyl)aMino]-3-phenyl-O-(4-Methylphenylsulfonyl)propan-1-ol molecular structure lightbox
CAS RN: 141403-49-8

(2S)-2-[N-(tert-buto×ycarbonyl)aMino]-3-phenyl-O-(4-Methylphenylsulfonyl)propan-1-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250917 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS141403-49-8
  • Purity/Analytical Methods: >99.0%
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141403-49-8 / [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate

Standard CAS: 141403-49-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141403-49-8
Multi CAS
No
Molecular Formula
C21H27NO5S
Molecular Weight
405.500000
Exact Mass
405.160994
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C21H27NO5S/c1-16-10-12-19(13-11-16)28(24,25)26-15-18(14-17-8-6-5-7-9-17)22-20(23)27-21(2,3)4/h5-13,18H,14-15H2,1-4H3,(H,22,23)/t18-/m0/s1
InChIKey
RQWPOWPOCHOWOX-SFHVURJKSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
107.62
TPSA
81.7

LogP / Solubility

WLOGP
3.84
MLOGP
3.4
XLogP3
4.3
Consensus LogP
3.85
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

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

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