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CAS 18814-49-8 BOC-ALA-D-GLU(OBZL)-NH2 molecular structure lightbox
CAS RN: 18814-49-8

BOC-ALA-D-GLU(OBZL)-NH2

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260107 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS18814-49-8
  • Purity/Analytical Methods: >99.0%
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18814-49-8 / benzyl (4R)-5-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate

Standard CAS: 18814-49-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18814-49-8
Multi CAS
No
Molecular Formula
C20H29N3O6
Molecular Weight
407.500000
Exact Mass
407.205636
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)OCC1=CC=CC=C1)C(=O)N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C20H29N3O6/c1-13(22-19(27)29-20(2,3)4)18(26)23-15(17(21)25)10-11-16(24)28-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H2,21,25)(H,22,27)(H,23,26)/t13-,15+/m0/s1
InChIKey
GBWLWWKUNXXPCZ-DZGCQCFKSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
3
Molar refractivity
105.43
TPSA
136.82

LogP / Solubility

WLOGP
1.39
MLOGP
1.25
XLogP3
1.3
Consensus LogP
1.31
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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