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CAS 1260609-75-3 Fmoc-(S)-2-amino-3-(benzo[d][1,3]dioxol-5-yl)propanoicacid molecular structure lightbox
CAS RN: 1260609-75-3

Fmoc-(S)-2-amino-3-(benzo[d][1,3]dioxol-5-yl)propanoicacid

  • Product code: SSC-031683
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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: 1g
  • Available purity: >95%
  • 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 1260609-75-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

1260609-75-3 / (2S)-3-(1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

Standard CAS: 1260609-75-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260609-75-3
Multi CAS
No
Molecular Formula
C25H21NO6
Molecular Weight
431.400000
Exact Mass
431.136887
SMILES
C1OC2=C(O1)C=C(C=C2)C[C@@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C25H21NO6/c27-24(28)21(11-15-9-10-22-23(12-15)32-14-31-22)26-25(29)30-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,12,20-21H,11,13-14H2,(H,26,29)(H,27,28)/t21-/m0/s1
InChIKey
DBRIPJFWEWCYMW-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
115.9
TPSA
94.09

LogP / Solubility

WLOGP
3.95
MLOGP
3.5
XLogP3
4.5
Consensus LogP
3.98
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
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)
-2.55

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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