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CAS 683218-95-3 2-N-BOC-2-AMINOMETHYL-3-(4-METHOXYPHENYL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 683218-95-3

2-N-BOC-2-AMINOMETHYL-3-(4-METHOXYPHENYL)-PROPIONIC ACID

  • Product code: SSC-178056
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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 683218-95-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shenzhen Inquiry

683218-95-3 / 2-[(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 683218-95-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
683218-95-3
Multi CAS
No
Molecular Formula
C16H23NO5
Molecular Weight
309.360000
Exact Mass
309.157623
InChI
InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-10-12(14(18)19)9-11-5-7-13(21-4)8-6-11/h5-8,12H,9-10H2,1-4H3,(H,17,20)(H,18,19)
InChIKey
RZILVXJBADJFIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
82.06
TPSA
84.86

LogP / Solubility

WLOGP
2.46
MLOGP
2.18
XLogP3
2.4
Consensus LogP
2.35
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86

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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