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CAS 1217443-77-0 (2R, 3R)-3-(Boc-amino)-2-methyl-3-(4-chlorophenyl)propionic acid molecular structure lightbox
CAS RN: 1217443-77-0

(2R, 3R)-3-(Boc-amino)-2-methyl-3-(4-chlorophenyl)propionic acid

  • Product code: SSC-024372
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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 1217443-77-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1217443-77-0 / (2R,3R)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 1217443-77-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217443-77-0
Multi CAS
No
Molecular Formula
C15H20ClNO4
Molecular Weight
313.770000
Exact Mass
313.108086
SMILES
C[C@H]([C@H](C1=CC=C(C=C1)Cl)NC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C15H20ClNO4/c1-9(13(18)19)12(10-5-7-11(16)8-6-10)17-14(20)21-15(2,3)4/h5-9,12H,1-4H3,(H,17,20)(H,18,19)/t9-,12-/m1/s1
InChIKey
NGZGAVAHPCNQJR-BXKDBHETSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
80.36
TPSA
75.63

LogP / Solubility

WLOGP
3.63
MLOGP
3.2
XLogP3
3.2
Consensus LogP
3.34
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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