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CAS 135248-89-4 (R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-mercaptopropanoic acid molecular structure lightbox
CAS RN: 135248-89-4

(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-mercaptopropanoic acid

  • Product code: SSC-043313
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 135248-89-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

135248-89-4 / (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid

Standard CAS: 135248-89-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135248-89-4
Multi CAS
No
Molecular Formula
C18H17NO4S
Molecular Weight
343.400000
Exact Mass
343.087829
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C18H17NO4S/c20-17(21)16(10-24)19-18(22)23-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16,24H,9-10H2,(H,19,22)(H,20,21)/t16-/m0/s1
InChIKey
RMTDKXQYAKLQKF-INIZCTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
93.48
TPSA
75.63

LogP / Solubility

WLOGP
2.91
MLOGP
2.58
XLogP3
3
Consensus LogP
2.83
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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