[email protected]
CAS 1956436-03-5 Boc-(S)-3-Amino-4-(2,4-difluorophenyl)-butyric acid molecular structure lightbox
CAS RN: 1956436-03-5

Boc-(S)-3-Amino-4-(2,4-difluorophenyl)-butyric acid

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251129 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1956436-03-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1956436-03-5 / (3S)-4-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

Standard CAS: 1956436-03-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956436-03-5
Multi CAS
No
Molecular Formula
C15H19F2NO4
Molecular Weight
315.310000
Exact Mass
315.128214
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=C(C=C(C=C1)F)F)CC(=O)O
InChI
InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-11(8-13(19)20)6-9-4-5-10(16)7-12(9)17/h4-5,7,11H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t11-/m0/s1
InChIKey
LUYHWLQWAVCDNA-NSHDSACASA-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

Customers Also Viewed

Get In Touch

Contact Us