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CAS 175224-99-4 (S)-4-(tert-butoxycarbonyl-amino)-4-phenylbutanoic acid molecular structure lightbox
CAS RN: 175224-99-4

(S)-4-(tert-butoxycarbonyl-amino)-4-phenylbutanoic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260411 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS175224-99-4
  • Purity/Analytical Methods: >99.0%
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175224-99-4 / (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid

Standard CAS: 175224-99-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175224-99-4
Multi CAS
No
Molecular Formula
C15H21NO4
Molecular Weight
279.330000
Exact Mass
279.147058
SMILES
CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C1=CC=CC=C1
InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12(9-10-13(17)18)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKey
JBLPDLBZBHAMPD-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
75.42
TPSA
75.63

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
2.3
Consensus LogP
2.72
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
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)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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