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CAS 1228547-87-2 (S)-2-(2-Bromophenyl)-2-((tert-butoxycarbonyl)amino)acetic acid molecular structure lightbox
CAS RN: 1228547-87-2

(S)-2-(2-Bromophenyl)-2-((tert-butoxycarbonyl)amino)acetic acid

  • Product code: SSC-026407
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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 1228547-87-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1228547-87-2 / (2S)-2-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

Standard CAS: 1228547-87-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228547-87-2
Multi CAS
No
Molecular Formula
C13H16BrNO4
Molecular Weight
330.170000
Exact Mass
329.026270
SMILES
CC(C)(C)OC(=O)N[C@@H](C1=CC=CC=C1Br)C(=O)O
InChI
InChI=1S/C13H16BrNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-6-4-5-7-9(8)14/h4-7,10H,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKey
XAAGWHKTRALRLO-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
73.89
TPSA
75.63

LogP / Solubility

WLOGP
3.1
MLOGP
2.74
XLogP3
2.9
Consensus LogP
2.91
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

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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