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CAS 2349416-51-7 Boc-(S)-3-Amino-4-(3,5-difluoro-phenyl)-butyric acid molecular structure lightbox
CAS RN: 2349416-51-7

Boc-(S)-3-Amino-4-(3,5-difluoro-phenyl)-butyric acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250729 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2349416-51-7
  • Purity/Analytical Methods: >99.0%
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2349416-51-7 / 4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

Standard CAS: 2349416-51-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2349416-51-7
Multi CAS
No
Molecular Formula
C15H19F2NO4
Molecular Weight
315.310000
Exact Mass
315.128214
SMILES
CC(C)(C)OC(=O)NC(CC1=CC(=CC(=C1)F)F)CC(=O)O
InChI
InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-12(8-13(19)20)6-9-4-10(16)7-11(17)5-9/h4-5,7,12H,6,8H2,1-3H3,(H,18,21)(H,19,20)
InChIKey
SWDGICALKIJRTD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.47
TPSA
75.63

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
2.6
Consensus LogP
2.67
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
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)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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