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CAS 1213887-34-3 (R)-2-TERT-BUTOXYCARBONYLAMINO-3-(2-CHLORO-4-HYDROXY-PHENYL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 1213887-34-3

(R)-2-TERT-BUTOXYCARBONYLAMINO-3-(2-CHLORO-4-HYDROXY-PHENYL)-PROPIONIC ACID

  • Product code: SSC-023513
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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 1213887-34-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1213887-34-3 / (2R)-3-(2-chloro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 1213887-34-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1213887-34-3
Multi CAS
No
Molecular Formula
C14H18ClNO5
Molecular Weight
315.750000
Exact Mass
315.087350
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=C(C=C(C=C1)O)Cl)C(=O)O
InChI
InChI=1S/C14H18ClNO5/c1-14(2,3)21-13(20)16-11(12(18)19)6-8-4-5-9(17)7-10(8)15/h4-5,7,11,17H,6H2,1-3H3,(H,16,20)(H,18,19)/t11-/m1/s1
InChIKey
DEAWWFIDLVAZKH-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
77.61
TPSA
95.86

LogP / Solubility

WLOGP
2.57
MLOGP
2.27
XLogP3
2.8
Consensus LogP
2.55
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
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)
-2.82

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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