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CAS 19635-96-2 H-LEU-NHNH-Z TFA molecular structure lightbox
CAS RN: 19635-96-2

H-LEU-NHNH-Z TFA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260306 1g / 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS19635-96-2
  • Purity/Analytical Methods: >99.0%
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19635-96-2 / benzyl N-[[(2S)-2-amino-4-methylpentanoyl]amino]carbamate;2,2,2-trifluoroacetic acid

Standard CAS: 19635-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19635-96-2
Multi CAS
No
Molecular Formula
C16H22F3N3O5
Molecular Weight
393.360000
Exact Mass
393.151155
SMILES
CC(C)C[C@@H](C(=O)NNC(=O)OCC1=CC=CC=C1)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C14H21N3O3.C2HF3O2/c1-10(2)8-12(15)13(18)16-17-14(19)20-9-11-6-4-3-5-7-11;3-2(4,5)1(6)7/h3-7,10,12H,8-9,15H2,1-2H3,(H,16,18)(H,17,19);(H,6,7)/t12-;/m0./s1
InChIKey
KUOXFVJOMSSDEY-YDALLXLXSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
4
Molar refractivity
89.03
TPSA
130.75

LogP / Solubility

WLOGP
1.95
MLOGP
1.74
XLogP3
1.95
Consensus LogP
1.88
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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