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CAS 65717-64-8 N-Boc-1-phenylmethyl-D-histidine molecular structure lightbox
CAS RN: 65717-64-8

N-Boc-1-phenylmethyl-D-histidine

  • Product code: SSC-175355
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 65717-64-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

65717-64-8 / 3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 65717-64-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
65717-64-8
Multi CAS
Yes
Molecular Formula
C18H23N3O4
Molecular Weight
345.400000
Exact Mass
345.168856
InChI
InChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23)/t15-/m1/s1
InChIKey
OUHPNBGKEMHUCQ-OAHLLOKOSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
92.27
TPSA
93.45

LogP / Solubility

WLOGP
2.45
MLOGP
2.18
XLogP3
2.2
Consensus LogP
2.28
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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