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CAS 1366773-51-4 (S)-2-((tert-butoxycarbonyl)(methyl)amino)-2-(4-hydroxyphenyl)acetic acid(WXC01592) molecular structure lightbox
CAS RN: 1366773-51-4

(S)-2-((tert-butoxycarbonyl)(methyl)amino)-2-(4-hydroxyphenyl)acetic acid(WXC01592)

  • Product code: SSC-045702
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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 1366773-51-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1366773-51-4 / (2S)-2-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

Standard CAS: 1366773-51-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1366773-51-4
Multi CAS
No
Molecular Formula
C14H19NO5
Molecular Weight
281.300000
Exact Mass
281.126323
SMILES
CC(C)(C)OC(=O)N(C)[C@@H](C1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15(4)11(12(17)18)9-5-7-10(16)8-6-9/h5-8,11,16H,1-4H3,(H,17,18)/t11-/m0/s1
InChIKey
XTQDGGABYOTXJR-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
72.48
TPSA
87.07

LogP / Solubility

WLOGP
2.38
MLOGP
2.11
XLogP3
2
Consensus LogP
2.16
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly 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)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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