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CAS 181827-47-4 N-(METHOXYCARBONYL)-L-VALYL]-L-PROLINE molecular structure lightbox
CAS RN: 181827-47-4

N-(METHOXYCARBONYL)-L-VALYL]-L-PROLINE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250920 25g / 100g Out of stock 5-7 business days Inquiry
  • Product code: SSC-082638
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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: 25g
  • 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 181827-47-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

181827-47-4 / (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

Standard CAS: 181827-47-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181827-47-4
Multi CAS
No
Molecular Formula
C12H20N2O5
Molecular Weight
272.300000
Exact Mass
272.137222
SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OC
InChI
InChI=1S/C12H20N2O5/c1-7(2)9(13-12(18)19-3)10(15)14-6-4-5-8(14)11(16)17/h7-9H,4-6H2,1-3H3,(H,13,18)(H,16,17)/t8-,9-/m0/s1
InChIKey
PECFITWCOBYBSW-IUCAKERBSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.54
TPSA
95.94

LogP / Solubility

WLOGP
0.44
MLOGP
0.4
XLogP3
0.8
Consensus LogP
0.55
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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