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CAS 199006-54-7 N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-methyl-L-phenylalanine molecular structure lightbox
CAS RN: 199006-54-7

N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-methyl-L-phenylalanine

  • Product code: SSC-093747
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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: 10g
  • 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 199006-54-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ＞97% 0 Out of Stock Beijing Inquiry

199006-54-7 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoic acid

Standard CAS: 199006-54-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199006-54-7
Multi CAS
No
Molecular Formula
C25H23NO4
Molecular Weight
401.500000
Exact Mass
401.162708
SMILES
CC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C25H23NO4/c1-16-10-12-17(13-11-16)14-23(24(27)28)26-25(29)30-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1
InChIKey
UXLHLZHGQPDMJQ-QHCPKHFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
114.51
TPSA
75.63

LogP / Solubility

WLOGP
4.53
MLOGP
4.01
XLogP3
5
Consensus LogP
4.51
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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