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CAS 120686-17-1 TERT-BUTYL (3S)-3-AMINO-4-PHENYLBUTANOATE molecular structure lightbox
CAS RN: 120686-17-1

TERT-BUTYL (3S)-3-AMINO-4-PHENYLBUTANOATE

  • Product code: SSC-021768
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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 120686-17-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Hong Kong Inquiry

120686-17-1 / tert-butyl (3S)-3-amino-4-phenylbutanoate

tert-butyl (3S)-3-amino-4-phenylbutanoate | (S)-tert-Butyl 3-amino-4-phenylbutanoate | MFCD00798308

Standard CAS: 120686-17-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120686-17-1
Multi CAS
Yes
Molecular Formula
C14H21NO2
Molecular Weight
235.320000
Exact Mass
235.157229
SMILES
CC(C)(C)OC(=O)C[C@H](CC1=CC=CC=C1)N
InChI
InChI=1S/C14H21NO2/c1-14(2,3)17-13(16)10-12(15)9-11-7-5-4-6-8-11/h4-8,12H,9-10,15H2,1-3H3/t12-/m0/s1
InChIKey
ZIJHIHDFXCNFAA-LBPRGKRZSA-N
Synonyms
tert-butyl (3S)-3-amino-4-phenylbutanoate (S)-tert-Butyl 3-amino-4-phenylbutanoate MFCD00798308 tert-Butyl (3S)-3-amino-4-phenyl-butanoate tert-Butyl (S)-3-Amino-4-phenylbutanoate

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.58
TPSA
52.32

LogP / Solubility

WLOGP
2.29
MLOGP
2.02
XLogP3
2.1
Consensus LogP
2.14
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
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
No
Synthetic Accessibility
2

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