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CAS 147091-71-2 (S)-METHYL 2-(TERT-BUTOXYCARBONYLAMINO)-3-CYANOPROPANOATE molecular structure lightbox
CAS RN: 147091-71-2

(S)-METHYL 2-(TERT-BUTOXYCARBONYLAMINO)-3-CYANOPROPANOATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250818 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS147091-71-2
  • Purity/Analytical Methods: >99.0%
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147091-71-2 / methyl (2R)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Standard CAS: 147091-71-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147091-71-2
Multi CAS
No
Molecular Formula
C10H16N2O4
Molecular Weight
228.240000
Exact Mass
228.111007
SMILES
CC(C)(C)OC(=O)N[C@H](CC#N)C(=O)OC
InChI
InChI=1S/C10H16N2O4/c1-10(2,3)16-9(14)12-7(5-6-11)8(13)15-4/h7H,5H2,1-4H3,(H,12,14)/t7-/m1/s1
InChIKey
LXOOXGNHKNWNLH-SSDOTTSWSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.7
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
55.4
TPSA
88.42

LogP / Solubility

WLOGP
0.97
MLOGP
0.85
XLogP3
0.6
Consensus LogP
0.81
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
Class (SILICOS-IT)
Moderately 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)
-3.43

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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