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CAS 102185-35-3 BOC-DL-TLE-OH molecular structure lightbox
CAS RN: 102185-35-3

BOC-DL-TLE-OH

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  • Product code: starshine_CAS102185-35-3
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102185-35-3 / 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid | 2-(((tert-butoxy)carbonyl)amino)-3,3-dimethylbutanoic acid | RefChem:447078

Standard CAS: 102185-35-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102185-35-3
Multi CAS
Yes
Molecular Formula
C11H21NO4
Molecular Weight
231.290000
Exact Mass
231.147058
SMILES
CC(C)(C)C(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)
InChIKey
LRFZIPCTFBPFLX-UHFFFAOYSA-N
Synonyms
2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid 2-(((tert-butoxy)carbonyl)amino)-3,3-dimethylbutanoic acid RefChem:447078 825-875-3 Boc-Dl-Tle-Oh

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.25
TPSA
75.63

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
2.3
Consensus LogP
2.03
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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