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CAS 161234-80-6 H-ORN(Z)-OTBU HCL molecular structure lightbox
CAS RN: 161234-80-6

H-ORN(Z)-OTBU HCL

  • Product code: SSC-068932
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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, 5g, 10g, 25g
  • Available purity: ＞97%
  • 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 161234-80-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry
10g ＞97% 0 Out of Stock Beijing Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

161234-80-6 / tert-butyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate;hydrochloride

Standard CAS: 161234-80-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161234-80-6
Multi CAS
No
Molecular Formula
C17H27ClN2O4
Molecular Weight
358.900000
Exact Mass
358.165935
SMILES
CC(C)(C)OC(=O)[C@H](CCCNC(=O)OCC1=CC=CC=C1)N.Cl
InChI
InChI=1S/C17H26N2O4.ClH/c1-17(2,3)23-15(20)14(18)10-7-11-19-16(21)22-12-13-8-5-4-6-9-13;/h4-6,8-9,14H,7,10-12,18H2,1-3H3,(H,19,21);1H/t14-;/m0./s1
InChIKey
BJKHOAVMQNAYLC-UQKRIMTDSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
94.93
TPSA
90.65

LogP / Solubility

WLOGP
2.78
MLOGP
2.47
XLogP3
2.78
Consensus LogP
2.68
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
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
Yes
Log Kp (skin permeation)
-2.93

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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