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CAS 158741-21-0 BOC-D-3-NITROPHENYLALANINE molecular structure lightbox
CAS RN: 158741-21-0

BOC-D-3-NITROPHENYLALANINE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260419 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-066971
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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 158741-21-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

158741-21-0 / (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoic acid

Standard CAS: 158741-21-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158741-21-0
Multi CAS
No
Molecular Formula
C14H18N2O6
Molecular Weight
310.300000
Exact Mass
310.116486
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-5-4-6-10(7-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m1/s1
InChIKey
OWTGPXDXLMNQKK-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
77.59
TPSA
118.77

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
2.3
Consensus LogP
2.1
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly 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)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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