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CAS 16948-09-7 TOS-LYS(BOC)-OH molecular structure lightbox
CAS RN: 16948-09-7

TOS-LYS(BOC)-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250327 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS16948-09-7
  • Purity/Analytical Methods: >99.0%
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16948-09-7 / (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

Standard CAS: 16948-09-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16948-09-7
Multi CAS
No
Molecular Formula
C18H28N2O6S
Molecular Weight
400.500000
Exact Mass
400.166808
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C18H28N2O6S/c1-13-8-10-14(11-9-13)27(24,25)20-15(16(21)22)7-5-6-12-19-17(23)26-18(2,3)4/h8-11,15,20H,5-7,12H2,1-4H3,(H,19,23)(H,21,22)/t15-/m0/s1
InChIKey
GJXKBGKAUIMAKK-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
101.01
TPSA
121.8

LogP / Solubility

WLOGP
2.42
MLOGP
2.15
XLogP3
2.7
Consensus LogP
2.42
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-3.44

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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