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CAS 1251904-20-7 (S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-(1H-indol-4-yl)propanoic acid molecular structure lightbox
CAS RN: 1251904-20-7

(S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-(1H-indol-4-yl)propanoic acid

  • Product code: SSC-029899
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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: 0.25g
  • 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 1251904-20-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

1251904-20-7 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-4-yl)propanoic acid

Standard CAS: 1251904-20-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1251904-20-7
Multi CAS
No
Molecular Formula
C26H22N2O4
Molecular Weight
426.500000
Exact Mass
426.157957
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=C5C=CNC5=CC=C4)C(=O)O
InChI
InChI=1S/C26H22N2O4/c29-25(30)24(14-16-6-5-11-23-17(16)12-13-27-23)28-26(31)32-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-13,22,24,27H,14-15H2,(H,28,31)(H,29,30)/t24-/m0/s1
InChIKey
DJVFXTSCQFAXNM-DEOSSOPVSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
21
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
121.63
TPSA
91.42

LogP / Solubility

WLOGP
4.7
MLOGP
4.17
XLogP3
4.8
Consensus LogP
4.56
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.05
Class (SILICOS-IT)
Insoluble

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)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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