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CAS 209223-32-5 (2R)-2-[(tert-Butoxy)carbonylaMino]-3-[(2-nitrophenyl)aMino]propanoic acid molecular structure lightbox
CAS RN: 209223-32-5

(2R)-2-[(tert-Butoxy)carbonylaMino]-3-[(2-nitrophenyl)aMino]propanoic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250605 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS209223-32-5
  • Purity/Analytical Methods: >99.0%
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209223-32-5 / (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitroanilino)propanoic acid

Standard CAS: 209223-32-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209223-32-5
Multi CAS
No
Molecular Formula
C14H19N3O6
Molecular Weight
325.320000
Exact Mass
325.127385
SMILES
CC(C)(C)OC(=O)N[C@H](CNC1=CC=CC=C1[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C14H19N3O6/c1-14(2,3)23-13(20)16-10(12(18)19)8-15-9-6-4-5-7-11(9)17(21)22/h4-7,10,15H,8H2,1-3H3,(H,16,20)(H,18,19)/t10-/m1/s1
InChIKey
YKEQILJFMVLPPY-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
82.38
TPSA
130.8

LogP / Solubility

WLOGP
1.98
MLOGP
1.76
XLogP3
2.6
Consensus LogP
2.11
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
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)
-3.3

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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