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CAS 176896-73-4 (S)-2-TERT-BUTOXYCARBONYLAMINO-3-NAPHTHALEN-2-YL-PROPIONIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 176896-73-4

(S)-2-TERT-BUTOXYCARBONYLAMINO-3-NAPHTHALEN-2-YL-PROPIONIC ACID METHYL ESTER

  • Product code: SSC-077391
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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 176896-73-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

176896-73-4 / methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate

Standard CAS: 176896-73-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176896-73-4
Multi CAS
No
Molecular Formula
C19H23NO4
Molecular Weight
329.400000
Exact Mass
329.162708
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)OC
InChI
InChI=1S/C19H23NO4/c1-19(2,3)24-18(22)20-16(17(21)23-4)12-13-9-10-14-7-5-6-8-15(14)11-13/h5-11,16H,12H2,1-4H3,(H,20,22)/t16-/m0/s1
InChIKey
GUZJZIQXCBCAGJ-INIZCTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
92.83
TPSA
64.63

LogP / Solubility

WLOGP
3.45
MLOGP
3.05
XLogP3
4.1
Consensus LogP
3.53
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
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)
-2.28

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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