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CAS 112229-51-3 (R)-5-AMino-2-(((benzyloxy)carbonyl)aMino)pentanoic acid molecular structure lightbox
CAS RN: 112229-51-3

(R)-5-AMino-2-(((benzyloxy)carbonyl)aMino)pentanoic acid

  • Product code: SSC-012695
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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 112229-51-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

112229-51-3 / (2R)-5-amino-2-(phenylmethoxycarbonylamino)pentanoic acid

N-alpha-CBZ-L-ORNITHINE | 5-amino-2-(phenylmethoxycarbonylamino)pentanoic acid | Cbz-Orn-OH

Standard CAS: 112229-51-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112229-51-3
Multi CAS
Yes
Molecular Formula
C13H18N2O4
Molecular Weight
266.290000
Exact Mass
266.126657
SMILES
C1=CC=C(C=C1)COC(=O)N[C@H](CCCN)C(=O)O
InChI
InChI=1S/C13H18N2O4/c14-8-4-7-11(12(16)17)15-13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)/t11-/m1/s1
InChIKey
ZYGRWJVRLNJIMR-LLVKDONJSA-N
Synonyms
N-alpha-CBZ-L-ORNITHINE 5-amino-2-(phenylmethoxycarbonylamino)pentanoic acid Cbz-Orn-OH H-DL-Orn (Z)-OH Na-Z-D-ornithine

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
69.47
TPSA
101.65

LogP / Solubility

WLOGP
1.1
MLOGP
0.98
XLogP3
-1.4
Consensus LogP
0.23
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-3.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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