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CAS 1289646-76-9 (S)-2-(tert-butoxycarbonylamino)-3-(3-(methylsulfonyl)phenyl) propanoic acid molecular structure lightbox
CAS RN: 1289646-76-9

(S)-2-(tert-butoxycarbonylamino)-3-(3-(methylsulfonyl)phenyl) propanoic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250825 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-036168
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g, 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1289646-76-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 3 In Stock Shenzhen Inquiry
1g ≥97% 3 In Stock Shanghai Inquiry
0.1g -- 0 Out of Stock Beijing Inquiry
0.1g ≥97% 0 Out of Stock Shanghai Inquiry
0.25g -- 0 Out of Stock Shenzhen Inquiry
0.25g ≥97% 0 Out of Stock Shenzhen Inquiry
5g -- 0 Out of Stock Shenzhen Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

1289646-76-9 / (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-methylsulfonylphenyl)propanoic acid

Standard CAS: 1289646-76-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1289646-76-9
Multi CAS
No
Molecular Formula
C15H21NO6S
Molecular Weight
343.400000
Exact Mass
343.108959
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=CC=C1)S(=O)(=O)C)C(=O)O
InChI
InChI=1S/C15H21NO6S/c1-15(2,3)22-14(19)16-12(13(17)18)9-10-6-5-7-11(8-10)23(4,20)21/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKey
XKJVRTDHCDSANJ-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
84.05
TPSA
109.77

LogP / Solubility

WLOGP
1.61
MLOGP
1.43
XLogP3
1.8
Consensus LogP
1.61
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.54
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)
-3.67

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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