![CAS 182958-73-2 Carbamic acid, [2-hydroxy-1-(hydroxymethyl)-2-methylpropyl]-, 1,1- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/182958-73-2.gif)
CAS RN: 182958-73-2
Carbamic acid, [2-hydroxy-1-(hydroxymethyl)-2-methylpropyl]-, 1,1-
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- Product code: starshine_CAS182958-73-2
- Purity/Analytical Methods: >99.0%
182958-73-2 / tert-butyl N-[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamate
Basic Information
CAS
182958-73-2
Multi CAS
No
Molecular Formula
C10H21NO4
Molecular Weight
219.280000
Exact Mass
219.147058
SMILES
CC(C)(C)OC(=O)N[C@@H](CO)C(C)(C)O
InChI
InChI=1S/C10H21NO4/c1-9(2,3)15-8(13)11-7(6-12)10(4,5)14/h7,12,14H,6H2,1-5H3,(H,11,13)/t7-/m0/s1
InChIKey
ZCNIHVVSMKRMGN-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.9
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
56.54
TPSA
78.79
LogP / Solubility
WLOGP
0.64
MLOGP
0.57
XLogP3
0.2
Consensus LogP
0.47
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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