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CAS 1001180-04-6 Boc-(S)-3-aMino-2-(4-chlorophenyl)propanoic acid molecular structure lightbox
CAS RN: 1001180-04-6

Boc-(S)-3-aMino-2-(4-chlorophenyl)propanoic acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250227 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-000470
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • 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 1001180-04-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Shanghai Inquiry
0.25g >97% 5 In Stock Beijing Inquiry
1g >97% 5 In Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

1001180-04-6 / (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

1001180-04-6 | (S)-3-((tert-Butoxycarbonyl)amino)-2-(4-chlorophenyl)propanoic acid | MFCD16394572

Standard CAS: 1001180-04-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1001180-04-6
Multi CAS
Yes
Molecular Formula
C14H18ClNO4
Molecular Weight
299.750000
Exact Mass
299.092436
SMILES
CC(C)(C)OC(=O)NC[C@H](C1=CC=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-8-11(12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKey
RIGRQUWZTOVESX-LLVKDONJSA-N
Synonyms
1001180-04-6 (S)-3-((tert-Butoxycarbonyl)amino)-2-(4-chlorophenyl)propanoic acid MFCD16394572 Boc-(S)-3-aMino-2-(4-chlorophenyl)propanoic acid (S)-3-tert-Butoxycarbonylamino-2-(4-chloro-phenyl)-propionic acid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
76.07
TPSA
75.63

LogP / Solubility

WLOGP
3.03
MLOGP
2.68
XLogP3
2.7
Consensus LogP
2.8
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

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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