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CAS 63094-81-5 H-ASN-OTBU molecular structure lightbox
CAS RN: 63094-81-5

H-ASN-OTBU

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  • Product code: starshine_CAS63094-81-5
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63094-81-5 / tert-butyl (2S)-2,4-diamino-4-oxobutanoate;hydrochloride

Standard CAS: 63094-81-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63094-81-5
Multi CAS
Yes
Molecular Formula
C8H17CLN2O3
Molecular Weight
224.680000
Exact Mass
224.092770
InChI
InChI=1S/C8H16N2O3.ClH/c1-8(2,3)13-7(12)5(9)4-6(10)11;/h5H,4,9H2,1-3H3,(H2,10,11);1H/t5-;/m0./s1
InChIKey
RXNKCUXXNGWROA-JEDNCBNOSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.88
TPSA
95.41

LogP / Solubility

WLOGP
-0.05
MLOGP
-0.04
XLogP3
-0.05
Consensus LogP
-0.05
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.12

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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