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CAS 100564-78-1 N-(tert-Butoxycarbonyl)-L-homophenylalanine molecular structure lightbox
CAS RN: 100564-78-1

N-(tert-Butoxycarbonyl)-L-homophenylalanine

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250719 1g / 5g / 25g / 100g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: SSC-001168
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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: 5g, 10g, 25g, 100g
  • 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 100564-78-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry
10g >97% 0 Out of Stock Hong Kong Inquiry
25g >97% 0 Out of Stock Shanghai Inquiry
100g >97% 0 Out of Stock Hong Kong Inquiry

100564-78-1 / (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid

Boc-D-homophenylalanine | DTXSID90373159 | RefChem:1080064

Standard CAS: 100564-78-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100564-78-1
Multi CAS
Yes
Molecular Formula
C15H21NO4
Molecular Weight
279.330000
Exact Mass
279.147058
SMILES
CC(C)(C)OC(=O)N[C@@H](CCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKey
MCODLPJUFHPVQP-LBPRGKRZSA-N
Synonyms
Boc-D-homophenylalanine DTXSID90373159 RefChem:1080064 DTXCID40324191 Boc-D-Homophe-OH

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.56
TPSA
75.63

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
2.9
Consensus LogP
2.6
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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