CAS RN: 16947-91-4
BOC-2-AMINO-4-(ETHYL(THIO))BUTYRIC ACID
CAS 16947-91-4, known as BOC-2-AMINO-4-(ETHYL(THIO))BUTYRIC ACID, is a chemical compound with a molecular formula of C11H21NO4S. Starshine Chemical supplies premium 16947-91-4 directly from stock, offering flexible packaging sizes and various purity grades (e.g., ≥95%) to meet your exact R&D and manufacturing needs.
- Product code: starshine_CAS16947-91-4
- Purity/Analytical Methods: >99.0%
16947-91-4 / (2S)-4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Basic Information
CAS
16947-91-4
Multi CAS
No
Molecular Formula
C11H21NO4S
Molecular Weight
263.360000
Exact Mass
263.119129
SMILES
CCSCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C11H21NO4S/c1-5-17-7-6-8(9(13)14)12-10(15)16-11(2,3)4/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKey
JZBKYJZIWJSOPA-QMMMGPOBSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
68.41
TPSA
75.63
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
1.9
Consensus LogP
1.96
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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