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CAS 104882-22-6 BOC-DL-1-NAPHTHYLALANINE molecular structure lightbox
CAS RN: 104882-22-6

BOC-DL-1-NAPHTHYLALANINE

  • Product code: SSC-006604
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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 104882-22-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

104882-22-6 / 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid

2-((tert-Butoxycarbonyl)amino)-3-(naphthalen-1-yl)propanoic acid | boc-dl-1-naphthylalanine | 2-tert-Butoxycarbonylamino-3-naphthalen-1-yl-propionic acid

Standard CAS: 104882-22-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104882-22-6
Multi CAS
Yes
Molecular Formula
C18H21NO4
Molecular Weight
315.400000
Exact Mass
315.147058
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=CC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(16(20)21)11-13-9-6-8-12-7-4-5-10-14(12)13/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)
InChIKey
KHHIGWRTNILXLL-UHFFFAOYSA-N
Synonyms
2-((tert-Butoxycarbonyl)amino)-3-(naphthalen-1-yl)propanoic acid boc-dl-1-naphthylalanine 2-tert-Butoxycarbonylamino-3-naphthalen-1-yl-propionic acid 1-Naphthalenepropanoic acid, a-[[(1,1-dimethylethoxy)carbonyl]amino]- MFCD01883029

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
88.45
TPSA
75.63

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
3.8
Consensus LogP
3.38
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
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)
-2.26

Drug-likeness / Medicinal Chemistry

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

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