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CAS 27513-44-6 METHYL-N-BOC-4-BENZYLOXY-L-PHENYL ALANINE molecular structure lightbox
CAS RN: 27513-44-6

METHYL-N-BOC-4-BENZYLOXY-L-PHENYL ALANINE

  • Product code: SSC-126967
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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 27513-44-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

27513-44-6 / (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

Standard CAS: 27513-44-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
27513-44-6
Multi CAS
Yes
Molecular Formula
C22H27NO5
Molecular Weight
385.500000
Exact Mass
385.188923
InChI
InChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23(4)19(20(24)25)14-16-10-12-18(13-11-16)27-15-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,24,25)/t19-/m0/s1
InChIKey
FSNRGORPOYPIJC-IBGZPJMESA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
106.34
TPSA
76.07

LogP / Solubility

WLOGP
4.13
MLOGP
3.66
XLogP3
4.2
Consensus LogP
4
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.43
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)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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