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CAS 85995-53-5 2-BENZYLOXYCARBONYLAMINO-3-HYDROXY-BUTYRIC ACID molecular structure lightbox
CAS RN: 85995-53-5

2-BENZYLOXYCARBONYLAMINO-3-HYDROXY-BUTYRIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251002 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-194724
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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 85995-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

85995-53-5 / 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid

Standard CAS: 85995-53-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85995-53-5
Multi CAS
Yes
Molecular Formula
C12H15NO5
Molecular Weight
253.250000
Exact Mass
253.095023
InChI
InChI=1S/C12H15NO5/c1-8(14)10(11(15)16)13-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,17)(H,15,16)/t8-,10-/m0/s1
InChIKey
IPJUIRDNBFZGQN-WPRPVWTQSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
62.87
TPSA
95.86

LogP / Solubility

WLOGP
0.75
MLOGP
0.66
XLogP3
0.8
Consensus LogP
0.74
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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