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CAS 79069-16-2 Butanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxy-,phenylmethyl ester, (3S)- molecular structure lightbox
CAS RN: 79069-16-2

Butanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxy-,phenylmethyl ester, (3S)-

  • Product code: SSC-188298
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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 79069-16-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

79069-16-2 / benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

Standard CAS: 79069-16-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79069-16-2
Multi CAS
Yes
Molecular Formula
C16H23NO5
Molecular Weight
309.360000
Exact Mass
309.157623
InChI
InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-13(10-18)9-14(19)21-11-12-7-5-4-6-8-12/h4-8,13,18H,9-11H2,1-3H3,(H,17,20)/t13-/m0/s1
InChIKey
XEGSFNZVTUGZCK-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
81.1
TPSA
84.86

LogP / Solubility

WLOGP
2.01
MLOGP
1.78
XLogP3
1.6
Consensus LogP
1.8
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
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)
-3.18

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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