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CAS 189619-55-4 (S)-2-benzyl-3-(tert-butoxycarbonylamino)propanoic acid molecular structure lightbox
CAS RN: 189619-55-4

(S)-2-benzyl-3-(tert-butoxycarbonylamino)propanoic acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260123 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-088747
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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: 0.25g, 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 189619-55-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

189619-55-4 / (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 189619-55-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
189619-55-4
Multi CAS
No
Molecular Formula
C15H21NO4
Molecular Weight
279.330000
Exact Mass
279.147058
SMILES
CC(C)(C)OC(=O)NC[C@H](CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-10-12(13(17)18)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
ZYCITKXROAFBAR-LBPRGKRZSA-N

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
75.51
TPSA
75.63

LogP / Solubility

WLOGP
2.45
MLOGP
2.17
XLogP3
2.4
Consensus LogP
2.34
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
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)
-2.68

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
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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