[email protected]
CAS 149563-21-3 FMOC-(3S,6S,9R)-2-OXO-3-AMINO-7-THIA-1-AZABICYCLO[4.3.0]NONANE-9-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 149563-21-3

FMOC-(3S,6S,9R)-2-OXO-3-AMINO-7-THIA-1-AZABICYCLO[4.3.0]NONANE-9-CARBOXYLIC ACID

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251025 100mg Out of stock Inquiry
  • Product code: starshine_CAS149563-21-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

149563-21-3 / (3R,6S,8aS)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

Standard CAS: 149563-21-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149563-21-3
Multi CAS
No
Molecular Formula
C23H22N2O5S
Molecular Weight
438.500000
Exact Mass
438.124943
SMILES
C1C[C@H]2N([C@@H](CS2)C(=O)O)C(=O)[C@H]1NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C23H22N2O5S/c26-21-18(9-10-20-25(21)19(12-31-20)22(27)28)24-23(29)30-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-20H,9-12H2,(H,24,29)(H,27,28)/t18-,19-,20-/m0/s1
InChIKey
MWABBJIOTKTQFS-UFYCRDLUSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
115.74
TPSA
95.94

LogP / Solubility

WLOGP
3.04
MLOGP
2.71
XLogP3
3.3
Consensus LogP
3.02
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

Customers Also Viewed

Get In Touch

Contact Us