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CAS 13512-57-7 (S)-Benzyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate molecular structure lightbox
CAS RN: 13512-57-7

(S)-Benzyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260420 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-043045
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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: 10g
  • Available purity: ＞97%
  • 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 13512-57-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ＞97% 0 Out of Stock Shenzhen Inquiry

13512-57-7 / benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

Standard CAS: 13512-57-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13512-57-7
Multi CAS
No
Molecular Formula
C16H22N2O5
Molecular Weight
322.360000
Exact Mass
322.152872
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C16H22N2O5/c1-16(2,3)23-15(21)18-12(9-13(17)19)14(20)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,17,19)(H,18,21)/t12-/m0/s1
InChIKey
VNFPRPGXGYMAKL-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
83.21
TPSA
107.72

LogP / Solubility

WLOGP
1.5
MLOGP
1.33
XLogP3
1.2
Consensus LogP
1.34
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-3.62

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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