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CAS 1329606-04-3 N-Boc-3-bromo-4-fluoro-L-phenylalanine molecular structure lightbox
CAS RN: 1329606-04-3

N-Boc-3-bromo-4-fluoro-L-phenylalanine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250221 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1329606-04-3
  • Purity/Analytical Methods: >99.0%
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1329606-04-3 / (2S)-3-(3-bromo-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 1329606-04-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1329606-04-3
Multi CAS
No
Molecular Formula
C14H17BrFNO4
Molecular Weight
362.190000
Exact Mass
361.032500
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=C(C=C1)F)Br)C(=O)O
InChI
InChI=1S/C14H17BrFNO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-10(16)9(15)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKey
BUIFPTNFGDSVNX-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
78.6
TPSA
75.63

LogP / Solubility

WLOGP
3.11
MLOGP
2.76
XLogP3
3.3
Consensus LogP
3.06
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
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
Yes
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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